1-bromo-3-methylbenzene;3-(4-cyanoanilino)oxetane-3-carbonitrile;1-[5-(4-cyanophenyl)-7-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-8-ylidene]-3-(4-methylphenyl)urea;4-[8-hydroxy-8-(3-methylphenyl)-7-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile;1-isocyanato-4-methylbenzene;4-[7-(4-methylphenyl)-6,8-dioxo-2-oxa-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile

C98H84BrN15O11 — CID 159644028

IUPAC1-bromo-3-methylbenzene;3-(4-cyanoanilino)oxetane-3-carbonitrile;1-[5-(4-cyanophenyl)-7-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-8-ylidene]-3-(4-methylphenyl)urea;4-[8-hydroxy-8-(3-methylphenyl)-7-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile;1-isocyanato-4-methylbenzene;4-[7-(4-methylphenyl)-6,8-dioxo-2-oxa-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile
SMILESCc1ccc(N2C(=O)N(c3ccc(C#N)cc3)C3(COC3)C2(O)c2cccc(C)c2)cc1.Cc1ccc(N2C(=O)N(c3ccc(C#N)cc3)C3(COC3)C2=O)cc1.Cc1ccc(N=C=O)cc1.Cc1ccc(NC(=O)N=C2N(c3ccc(C)cc3)C(=O)N(c3ccc(C#N)cc3)C23COC3)cc1.Cc1cccc(Br)c1.N#Cc1ccc(NC2(C#N)COC2)cc1
InChIInChI=1S/C27H23N5O3.C26H23N3O3.C19H15N3O3.C11H9N3O.C8H7NO.C7H7Br/c1-18-3-9-21(10-4-18)29-25(33)30-24-27(16-35-17-27)32(23-13-7-20(15-28)8-14-23)26(34)31(24)22-11-5-19(2)6-12-22;1-18-6-10-23(11-7-18)29-24(30)28(22-12-8-20(15-27)9-13-22)25(16-32-17-25)26(29,31)21-5-3-4-19(2)14-21;1-13-2-6-15(7-3-13)21-17(23)19(11-25-12-19)22(18(21)24)16-8-4-14(10-20)5-9-16;12-5-9-1-3-10(4-2-9)14-11(6-13)7-15-8-11;1-7-2-4-8(5-3-7)9-6-10;1-6-3-2-4-7(8)5-6/h3-14H,16-17H2,1-2H3,(H,29,33);3-14,31H,16-17H2,1-2H3;2-9H,11-12H2,1H3;1-4,14H,7-8H2;2-5H,1H3;2-5H,1H3
InChIKeyMQSLVRNXQGFSMZ-UHFFFAOYSA-N
MW1727.75 g/mol
LogP17.85
Rot. Bonds11

About 1-bromo-3-methylbenzene;3-(4-cyanoanilino)oxetane-3-carbonitrile;1-[5-(4-cyanophenyl)-7-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-8-ylidene]-3-(4-methylphenyl)urea;4-[8-hydroxy-8-(3-methylphenyl)-7-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile;1-isocyanato-4-methylbenzene;4-[7-(4-methylphenyl)-6,8-dioxo-2-oxa-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile

1-bromo-3-methylbenzene;3-(4-cyanoanilino)oxetane-3-carbonitrile;1-[5-(4-cyanophenyl)-7-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-8-ylidene]-3-(4-methylphenyl)urea;4-[8-hydroxy-8-(3-methylphenyl)-7-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile;1-isocyanato-4-methylbenzene;4-[7-(4-methylphenyl)-6,8-dioxo-2-oxa-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile (PubChem CID 159644028) has the molecular formula C98H84BrN15O11 and a molecular weight of 1727.75 g/mol. Its IUPAC name is 1-bromo-3-methylbenzene;3-(4-cyanoanilino)oxetane-3-carbonitrile;1-[5-(4-cyanophenyl)-7-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-8-ylidene]-3-(4-methylphenyl)urea;4-[8-hydroxy-8-(3-methylphenyl)-7-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile;1-isocyanato-4-methylbenzene;4-[7-(4-methylphenyl)-6,8-dioxo-2-oxa-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile.

Molecular Properties

Compound Name1-bromo-3-methylbenzene;3-(4-cyanoanilino)oxetane-3-carbonitrile;1-[5-(4-cyanophenyl)-7-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-8-ylidene]-3-(4-methylphenyl)urea;4-[8-hydroxy-8-(3-methylphenyl)-7-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile;1-isocyanato-4-methylbenzene;4-[7-(4-methylphenyl)-6,8-dioxo-2-oxa-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile
PubChem CID159644028
Molecular FormulaC98H84BrN15O11
Molecular Weight1727.75 g/mol
Exact Mass1725.57
IUPAC Name1-bromo-3-methylbenzene;3-(4-cyanoanilino)oxetane-3-carbonitrile;1-[5-(4-cyanophenyl)-7-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-8-ylidene]-3-(4-methylphenyl)urea;4-[8-hydroxy-8-(3-methylphenyl)-7-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile;1-isocyanato-4-methylbenzene;4-[7-(4-methylphenyl)-6,8-dioxo-2-oxa-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile
SMILESCc1ccc(N2C(=O)N(c3ccc(C#N)cc3)C3(COC3)C2(O)c2cccc(C)c2)cc1.Cc1ccc(N2C(=O)N(c3ccc(C#N)cc3)C3(COC3)C2=O)cc1.Cc1ccc(N=C=O)cc1.Cc1ccc(NC(=O)N=C2N(c3ccc(C)cc3)C(=O)N(c3ccc(C#N)cc3)C23COC3)cc1.Cc1cccc(Br)c1.N#Cc1ccc(NC2(C#N)COC2)cc1
InChIInChI=1S/C27H23N5O3.C26H23N3O3.C19H15N3O3.C11H9N3O.C8H7NO.C7H7Br/c1-18-3-9-21(10-4-18)29-25(33)30-24-27(16-35-17-27)32(23-13-7-20(15-28)8-14-23)26(34)31(24)22-11-5-19(2)6-12-22;1-18-6-10-23(11-7-18)29-24(30)28(22-12-8-20(15-27)9-13-22)25(16-32-17-25)26(29,31)21-5-3-4-19(2)14-21;1-13-2-6-15(7-3-13)21-17(23)19(11-25-12-19)22(18(21)24)16-8-4-14(10-20)5-9-16;12-5-9-1-3-10(4-2-9)14-11(6-13)7-15-8-11;1-7-2-4-8(5-3-7)9-6-10;1-6-3-2-4-7(8)5-6/h3-14H,16-17H2,1-2H3,(H,29,33);3-14,31H,16-17H2,1-2H3;2-9H,11-12H2,1H3;1-4,14H,7-8H2;2-5H,1H3;2-5H,1H3
InChIKeyMQSLVRNXQGFSMZ-UHFFFAOYSA-N
XLogP17.85
TPSA346.74 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001727.75
LogP ≤ 517.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1-bromo-3-methylbenzene;3-(4-cyanoanilino)oxetane-3-carbonitrile;1-[5-(4-cyanophenyl)-7-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-8-ylidene]-3-(4-methylphenyl)urea;4-[8-hydroxy-8-(3-methylphenyl)-7-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile;1-isocyanato-4-methylbenzene;4-[7-(4-methylphenyl)-6,8-dioxo-2-oxa-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methylbenzene;3-(4-cyanoanilino)oxetane-3-carbonitrile;1-[5-(4-cyanophenyl)-7-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-8-ylidene]-3-(4-methylphenyl)urea;4-[8-hydroxy-8-(3-methylphenyl)-7-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile;1-isocyanato-4-methylbenzene;4-[7-(4-methylphenyl)-6,8-dioxo-2-oxa-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile?
The IUPAC name of 1-bromo-3-methylbenzene;3-(4-cyanoanilino)oxetane-3-carbonitrile;1-[5-(4-cyanophenyl)-7-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-8-ylidene]-3-(4-methylphenyl)urea;4-[8-hydroxy-8-(3-methylphenyl)-7-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile;1-isocyanato-4-methylbenzene;4-[7-(4-methylphenyl)-6,8-dioxo-2-oxa-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile (CID 159644028) is 1-bromo-3-methylbenzene;3-(4-cyanoanilino)oxetane-3-carbonitrile;1-[5-(4-cyanophenyl)-7-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-8-ylidene]-3-(4-methylphenyl)urea;4-[8-hydroxy-8-(3-methylphenyl)-7-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile;1-isocyanato-4-methylbenzene;4-[7-(4-methylphenyl)-6,8-dioxo-2-oxa-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile.
What is the SMILES notation for 1-bromo-3-methylbenzene;3-(4-cyanoanilino)oxetane-3-carbonitrile;1-[5-(4-cyanophenyl)-7-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-8-ylidene]-3-(4-methylphenyl)urea;4-[8-hydroxy-8-(3-methylphenyl)-7-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile;1-isocyanato-4-methylbenzene;4-[7-(4-methylphenyl)-6,8-dioxo-2-oxa-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile?
The canonical SMILES for 1-bromo-3-methylbenzene;3-(4-cyanoanilino)oxetane-3-carbonitrile;1-[5-(4-cyanophenyl)-7-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-8-ylidene]-3-(4-methylphenyl)urea;4-[8-hydroxy-8-(3-methylphenyl)-7-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile;1-isocyanato-4-methylbenzene;4-[7-(4-methylphenyl)-6,8-dioxo-2-oxa-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile is Cc1ccc(N2C(=O)N(c3ccc(C#N)cc3)C3(COC3)C2(O)c2cccc(C)c2)cc1.Cc1ccc(N2C(=O)N(c3ccc(C#N)cc3)C3(COC3)C2=O)cc1.Cc1ccc(N=C=O)cc1.Cc1ccc(NC(=O)N=C2N(c3ccc(C)cc3)C(=O)N(c3ccc(C#N)cc3)C23COC3)cc1.Cc1cccc(Br)c1.N#Cc1ccc(NC2(C#N)COC2)cc1.
What is the InChIKey of 1-bromo-3-methylbenzene;3-(4-cyanoanilino)oxetane-3-carbonitrile;1-[5-(4-cyanophenyl)-7-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-8-ylidene]-3-(4-methylphenyl)urea;4-[8-hydroxy-8-(3-methylphenyl)-7-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile;1-isocyanato-4-methylbenzene;4-[7-(4-methylphenyl)-6,8-dioxo-2-oxa-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile?
The InChIKey is MQSLVRNXQGFSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3.C26H23N3O3.C19H15N3O3.C11H9N3O.C8H7NO.C7H7Br/c1-18-3-9-21(10-4-18)29-25(33)30-24-27(16-35-17-27)32(23-13-7-20(15-28)8-14-23)26(34)31(24)22-11-5-19(2)6-12-22;1-18-6-10-23(11-7-18)29-24(30)28(22-12-8-20(15-27)9-13-22)25(16-32-17-25)26(29,31)21-5-3-4-19(2)14-21;1-13-2-6-15(7-3-13)21-17(23)19(11-25-12-19)22(18(21)24)16-8-4-14(10-20)5-9-16;12-5-9-1-3-10(4-2-9)14-11(6-13)7-15-8-11;1-7-2-4-8(5-3-7)9-6-10;1-6-3-2-4-7(8)5-6/h3-14H,16-17H2,1-2H3,(H,29,33);3-14,31H,16-17H2,1-2H3;2-9H,11-12H2,1H3;1-4,14H,7-8H2;2-5H,1H3;2-5H,1H3.
What are the key properties of 1-bromo-3-methylbenzene;3-(4-cyanoanilino)oxetane-3-carbonitrile;1-[5-(4-cyanophenyl)-7-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-8-ylidene]-3-(4-methylphenyl)urea;4-[8-hydroxy-8-(3-methylphenyl)-7-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile;1-isocyanato-4-methylbenzene;4-[7-(4-methylphenyl)-6,8-dioxo-2-oxa-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile?
1-bromo-3-methylbenzene;3-(4-cyanoanilino)oxetane-3-carbonitrile;1-[5-(4-cyanophenyl)-7-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-8-ylidene]-3-(4-methylphenyl)urea;4-[8-hydroxy-8-(3-methylphenyl)-7-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile;1-isocyanato-4-methylbenzene;4-[7-(4-methylphenyl)-6,8-dioxo-2-oxa-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile has a molecular weight of 1727.75 g/mol, XLogP of 17.85, 11 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methylbenzene;3-(4-cyanoanilino)oxetane-3-carbonitrile;1-[5-(4-cyanophenyl)-7-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-8-ylidene]-3-(4-methylphenyl)urea;4-[8-hydroxy-8-(3-methylphenyl)-7-(4-methylphenyl)-6-oxo-2-oxa-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile;1-isocyanato-4-methylbenzene;4-[7-(4-methylphenyl)-6,8-dioxo-2-oxa-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile is sourced from PubChem (CID 159644028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).