1-(4-chlorophenyl)-6-imino-8-methyl-3-propan-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

C19H17ClN4O2 — CID 3476814

IUPAC1-(4-chlorophenyl)-6-imino-8-methyl-3-propan-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3ccc(Cl)cc3)OC(C(C)C)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C19H17ClN4O2/c1-11(2)15-17(8-21,9-22)18(10-23)12(3)19(25-15,26-16(18)24)13-4-6-14(20)7-5-13/h4-7,11-12,15,24H,1-3H3/b24-16-
InChIKeyGRKFWFGOWVGCSO-JLPGSUDCSA-N
MW368.82 g/mol
LogP3.73
Rot. Bonds2

About 1-(4-chlorophenyl)-6-imino-8-methyl-3-propan-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

1-(4-chlorophenyl)-6-imino-8-methyl-3-propan-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 3476814) has the molecular formula C19H17ClN4O2 and a molecular weight of 368.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6-imino-8-methyl-3-propan-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6-imino-8-methyl-3-propan-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID3476814
Molecular FormulaC19H17ClN4O2
Molecular Weight368.82 g/mol
Exact Mass368.10
IUPAC Name1-(4-chlorophenyl)-6-imino-8-methyl-3-propan-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3ccc(Cl)cc3)OC(C(C)C)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C19H17ClN4O2/c1-11(2)15-17(8-21,9-22)18(10-23)12(3)19(25-15,26-16(18)24)13-4-6-14(20)7-5-13/h4-7,11-12,15,24H,1-3H3/b24-16-
InChIKeyGRKFWFGOWVGCSO-JLPGSUDCSA-N
XLogP3.73
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-(4-chlorophenyl)-6-imino-8-methyl-3-propan-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-imino-2-phenylhexahydro-8a,4-(epoxymethano)chromene-3,3,4(2H)-tricarbonitrile
CID 572187
1-Ethyl-6-imino-8-methyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3833263
11-imino-2-phenylhexahydro-2H-9a,4-(epoxymethano)cyclohepta[b]pyran-3,3,4-tricarbonitrile
CID 3813724
11-imino-2-(4-methylphenyl)hexahydro-2H-9a,4-(epoxymethano)cyclohepta[b]pyran-3,3,4-tricarbonitrile
CID 3844330
6-Imino-1-methyl-3,8-diphenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4637120
3-(3-Fluorophenyl)-6-imino-1-methyl-8-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3286761
3-(3-Fluorophenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3752641
6-Imino-3-isopropyl-1-methyl-8-phenyl-2,7-dioxabicyclo-[3.2.1]octane-4,4,5-tricarbonitrile
CID 4466882
9-(3-Fluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodec-2-ene-7,8,8-tricarbonitrile
CID 142765444
(1R,6R,7S,9R)-12-imino-9-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 6540926
1-(4-Chlorophenyl)-6-imino-8-methyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3481048
6-Imino-3-isopropyl-8-methyl-1-phenyl-2,7-dioxabicyclo-[3.2.1]octane-4,4,5-tricarbonitrile
CID 4470051

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-6-imino-8-methyl-3-propan-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 1-(4-chlorophenyl)-6-imino-8-methyl-3-propan-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 3476814) is 1-(4-chlorophenyl)-6-imino-8-methyl-3-propan-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 1-(4-chlorophenyl)-6-imino-8-methyl-3-propan-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 1-(4-chlorophenyl)-6-imino-8-methyl-3-propan-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(c3ccc(Cl)cc3)OC(C(C)C)C(C#N)(C#N)C1(C#N)C2C.
What is the InChIKey of 1-(4-chlorophenyl)-6-imino-8-methyl-3-propan-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is GRKFWFGOWVGCSO-JLPGSUDCSA-N. The full InChI is InChI=1S/C19H17ClN4O2/c1-11(2)15-17(8-21,9-22)18(10-23)12(3)19(25-15,26-16(18)24)13-4-6-14(20)7-5-13/h4-7,11-12,15,24H,1-3H3/b24-16-.
What are the key properties of 1-(4-chlorophenyl)-6-imino-8-methyl-3-propan-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
1-(4-chlorophenyl)-6-imino-8-methyl-3-propan-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 368.82 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-6-imino-8-methyl-3-propan-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 3476814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).