4-[(3-bromo-5-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C19H18BrClN2O3 — CID 3975631

IUPAC4-[(3-bromo-5-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(C)Oc1c(Cl)cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)cc1Br
InChIInChI=1S/C19H18BrClN2O3/c1-9(2)26-17-13(20)5-10(6-14(17)21)8-22-23-18(24)15-11-3-4-12(7-11)16(15)19(23)25/h3-6,8-9,11-12,15-16H,7H2,1-2H3
InChIKeyIHDLKHDSXQYXLR-UHFFFAOYSA-N
MW437.72 g/mol
LogP4.03
Rot. Bonds4

About 4-[(3-bromo-5-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[(3-bromo-5-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 3975631) has the molecular formula C19H18BrClN2O3 and a molecular weight of 437.72 g/mol. Its IUPAC name is 4-[(3-bromo-5-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[(3-bromo-5-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID3975631
Molecular FormulaC19H18BrClN2O3
Molecular Weight437.72 g/mol
Exact Mass436.02
IUPAC Name4-[(3-bromo-5-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(C)Oc1c(Cl)cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)cc1Br
InChIInChI=1S/C19H18BrClN2O3/c1-9(2)26-17-13(20)5-10(6-14(17)21)8-22-23-18(24)15-11-3-4-12(7-11)16(15)19(23)25/h3-6,8-9,11-12,15-16H,7H2,1-2H3
InChIKeyIHDLKHDSXQYXLR-UHFFFAOYSA-N
XLogP4.03
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.72
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[(3-bromo-5-chloro-4-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5025328
(1R,2R,6S,7R)-4-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126406166
2-[2,6-dichloro-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]propanoic acid
CID 4299744
2-[2-bromo-6-chloro-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide
CID 3283815
ethyl 2-[2-bromo-6-chloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetate
CID 126409638
(1R,2R,6S,7R)-4-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126408905
ethyl (2S)-2-[2,6-dibromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoate
CID 126407284
(1R,2R,6S,7R)-4-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126409140
(1R,2R,6R,7R)-4-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98675211
(1R,2R,6S,7R)-4-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124922179
(2R)-2-[2-bromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126412624
(1R,2R,6S,7R)-4-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126409586

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[(3-bromo-5-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 3975631) is 4-[(3-bromo-5-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[(3-bromo-5-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[(3-bromo-5-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC(C)Oc1c(Cl)cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)cc1Br.
What is the InChIKey of 4-[(3-bromo-5-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is IHDLKHDSXQYXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClN2O3/c1-9(2)26-17-13(20)5-10(6-14(17)21)8-22-23-18(24)15-11-3-4-12(7-11)16(15)19(23)25/h3-6,8-9,11-12,15-16H,7H2,1-2H3.
What are the key properties of 4-[(3-bromo-5-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[(3-bromo-5-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 437.72 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 3975631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).