3-chloro-N-(4-isocyanatophenyl)benzamide

C14H9ClN2O2 — CID 169354497

IUPAC3-chloro-N-(4-isocyanatophenyl)benzamide
SMILESO=C=Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C14H9ClN2O2/c15-11-3-1-2-10(8-11)14(19)17-13-6-4-12(5-7-13)16-9-18/h1-8H,(H,17,19)
InChIKeyPBUPZOSDVIMWNF-UHFFFAOYSA-N
MW272.69 g/mol
LogP3.56
Rot. Bonds3

About 3-chloro-N-(4-isocyanatophenyl)benzamide

3-chloro-N-(4-isocyanatophenyl)benzamide (PubChem CID 169354497) has the molecular formula C14H9ClN2O2 and a molecular weight of 272.69 g/mol. Its IUPAC name is 3-chloro-N-(4-isocyanatophenyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-(4-isocyanatophenyl)benzamide
PubChem CID169354497
Molecular FormulaC14H9ClN2O2
Molecular Weight272.69 g/mol
Exact Mass272.04
IUPAC Name3-chloro-N-(4-isocyanatophenyl)benzamide
SMILESO=C=Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C14H9ClN2O2/c15-11-3-1-2-10(8-11)14(19)17-13-6-4-12(5-7-13)16-9-18/h1-8H,(H,17,19)
InChIKeyPBUPZOSDVIMWNF-UHFFFAOYSA-N
XLogP3.56
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(4-methylphenyl)benzamide
CID 722375
3-isocyanato-N-(4-methylphenyl)benzamide
CID 169353489
3-chloro-N-[3-[(3-chlorobenzoyl)amino]phenyl]benzamide
CID 1369981
3-chloro-N-[4-(hydrazinecarbonyl)phenyl]benzamide
CID 25219116
N-[4-(tert-butylcarbamoyl)phenyl]-3-chlorobenzamide
CID 17199504
3-chloro-N-pyridin-4-ylbenzamide
CID 849128
3-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]benzoate
CID 3383614
N-[4-(4-acetylanilino)phenyl]-3-chlorobenzamide
CID 112988228
N-[4-[(3-chlorobenzoyl)amino]phenyl]-2,6-dimethoxybenzamide
CID 22775702
5-isocyanato-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 169354728
N-(3-acetamidophenyl)-3-chlorobenzamide
CID 669190
3-chloro-N-[4-(1,2,4-triazol-4-yl)phenyl]benzamide
CID 50882082

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-isocyanatophenyl)benzamide?
The IUPAC name of 3-chloro-N-(4-isocyanatophenyl)benzamide (CID 169354497) is 3-chloro-N-(4-isocyanatophenyl)benzamide.
What is the SMILES notation for 3-chloro-N-(4-isocyanatophenyl)benzamide?
The canonical SMILES for 3-chloro-N-(4-isocyanatophenyl)benzamide is O=C=Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 3-chloro-N-(4-isocyanatophenyl)benzamide?
The InChIKey is PBUPZOSDVIMWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O2/c15-11-3-1-2-10(8-11)14(19)17-13-6-4-12(5-7-13)16-9-18/h1-8H,(H,17,19).
What are the key properties of 3-chloro-N-(4-isocyanatophenyl)benzamide?
3-chloro-N-(4-isocyanatophenyl)benzamide has a molecular weight of 272.69 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-isocyanatophenyl)benzamide is sourced from PubChem (CID 169354497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).