2,4-dichloro-N-(4-isocyanatophenyl)benzamide

C14H8Cl2N2O2 — CID 169353449

IUPAC2,4-dichloro-N-(4-isocyanatophenyl)benzamide
SMILESO=C=Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C14H8Cl2N2O2/c15-9-1-6-12(13(16)7-9)14(20)18-11-4-2-10(3-5-11)17-8-19/h1-7H,(H,18,20)
InChIKeyAYJIUFDBVSRPQN-UHFFFAOYSA-N
MW307.14 g/mol
LogP4.21
Rot. Bonds3

About 2,4-dichloro-N-(4-isocyanatophenyl)benzamide

2,4-dichloro-N-(4-isocyanatophenyl)benzamide (PubChem CID 169353449) has the molecular formula C14H8Cl2N2O2 and a molecular weight of 307.14 g/mol. Its IUPAC name is 2,4-dichloro-N-(4-isocyanatophenyl)benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-(4-isocyanatophenyl)benzamide
PubChem CID169353449
Molecular FormulaC14H8Cl2N2O2
Molecular Weight307.14 g/mol
Exact Mass306.00
IUPAC Name2,4-dichloro-N-(4-isocyanatophenyl)benzamide
SMILESO=C=Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C14H8Cl2N2O2/c15-9-1-6-12(13(16)7-9)14(20)18-11-4-2-10(3-5-11)17-8-19/h1-7H,(H,18,20)
InChIKeyAYJIUFDBVSRPQN-UHFFFAOYSA-N
XLogP4.21
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.14
LogP ≤ 54.21
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'}

Analyze 2,4-dichloro-N-(4-isocyanatophenyl)benzamide 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

N-(4-acetamidophenyl)-2,4-dichlorobenzamide
CID 786004
2,4-dichloro-N-(4-sulfanylphenyl)benzamide
CID 143459356
3-chloro-N-(4-isocyanatophenyl)benzamide
CID 169354497
2,4-dichloro-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide
CID 9203694
2,4-dichloro-N-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]benzamide
CID 1348326
2,4-dichloro-N-[4-[(3,5-dimethylbenzoyl)amino]phenyl]benzamide
CID 2206480
2,4-dichloro-N-[4-[(2,4-dichlorobenzoyl)sulfamoyl]phenyl]benzamide
CID 5064055
N-[4-(1-aminoethyl)phenyl]-2,4-dichlorobenzamide
CID 43321115
2,4-dichloro-N-(2,3-dihydro-1H-indol-5-yl)benzamide
CID 63252988
2,4-dichloro-N-[4-(1,3-dithiolan-2-yl)phenyl]benzamide
CID 2819049
2,4-dichloro-N-[4-(2-hydroxyethoxy)phenyl]benzamide
CID 111116219
N-(4-butan-2-yloxyphenyl)-2,4-dichlorobenzamide
CID 17160527

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-(4-isocyanatophenyl)benzamide?
The IUPAC name of 2,4-dichloro-N-(4-isocyanatophenyl)benzamide (CID 169353449) is 2,4-dichloro-N-(4-isocyanatophenyl)benzamide.
What is the SMILES notation for 2,4-dichloro-N-(4-isocyanatophenyl)benzamide?
The canonical SMILES for 2,4-dichloro-N-(4-isocyanatophenyl)benzamide is O=C=Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 2,4-dichloro-N-(4-isocyanatophenyl)benzamide?
The InChIKey is AYJIUFDBVSRPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N2O2/c15-9-1-6-12(13(16)7-9)14(20)18-11-4-2-10(3-5-11)17-8-19/h1-7H,(H,18,20).
What are the key properties of 2,4-dichloro-N-(4-isocyanatophenyl)benzamide?
2,4-dichloro-N-(4-isocyanatophenyl)benzamide has a molecular weight of 307.14 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-(4-isocyanatophenyl)benzamide is sourced from PubChem (CID 169353449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).