4-chloro-N,N-bis(cyanomethyl)benzamide

C11H8ClN3O — CID 728640

IUPAC4-chloro-N,N-bis(cyanomethyl)benzamide
SMILESN#CCN(CC#N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H8ClN3O/c12-10-3-1-9(2-4-10)11(16)15(7-5-13)8-6-14/h1-4H,7-8H2
InChIKeyCZMNLGYPQXXPLW-UHFFFAOYSA-N
MW233.66 g/mol
LogP1.83
Rot. Bonds3

About 4-chloro-N,N-bis(cyanomethyl)benzamide

4-chloro-N,N-bis(cyanomethyl)benzamide (PubChem CID 728640) has the molecular formula C11H8ClN3O and a molecular weight of 233.66 g/mol. Its IUPAC name is 4-chloro-N,N-bis(cyanomethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N,N-bis(cyanomethyl)benzamide
PubChem CID728640
Molecular FormulaC11H8ClN3O
Molecular Weight233.66 g/mol
Exact Mass233.04
IUPAC Name4-chloro-N,N-bis(cyanomethyl)benzamide
SMILESN#CCN(CC#N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H8ClN3O/c12-10-3-1-9(2-4-10)11(16)15(7-5-13)8-6-14/h1-4H,7-8H2
InChIKeyCZMNLGYPQXXPLW-UHFFFAOYSA-N
XLogP1.83
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.66
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-N,N-bis(cyanomethyl)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

4-chloro-N-(cyanomethyl)-N-hydroxybenzamide
CID 168873128
3,4-dichloro-N,N-bis(cyanomethyl)benzamide
CID 5018129
N,N-bis(cyanomethyl)-4-propylbenzamide
CID 52832525
1-N,1-N,3-N,3-N-tetrakis(cyanomethyl)benzene-1,3-dicarboxamide
CID 668910
N,N-bis(cyanomethyl)-4-ethoxybenzamide
CID 710517
4-chloro-N-(cyanomethyl)-N-cyclohexylbenzamide
CID 94699877
4-amino-3,5-dichloro-N,N-bis(cyanomethyl)benzamide
CID 82833195
N,N-bis(cyanomethyl)-6-fluoropyridine-3-carboxamide
CID 63971968
3-bromo-N,N-bis(cyanomethyl)-4-methylbenzamide
CID 79462556
N,N-bis(cyanomethyl)-3,4-dimethoxybenzamide
CID 669334
N,N-bis(cyanomethyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103997742
2-chloro-N,N-bis(cyanomethyl)furan-3-carboxamide
CID 106685237

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N,N-bis(cyanomethyl)benzamide?
The IUPAC name of 4-chloro-N,N-bis(cyanomethyl)benzamide (CID 728640) is 4-chloro-N,N-bis(cyanomethyl)benzamide.
What is the SMILES notation for 4-chloro-N,N-bis(cyanomethyl)benzamide?
The canonical SMILES for 4-chloro-N,N-bis(cyanomethyl)benzamide is N#CCN(CC#N)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N,N-bis(cyanomethyl)benzamide?
The InChIKey is CZMNLGYPQXXPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O/c12-10-3-1-9(2-4-10)11(16)15(7-5-13)8-6-14/h1-4H,7-8H2.
What are the key properties of 4-chloro-N,N-bis(cyanomethyl)benzamide?
4-chloro-N,N-bis(cyanomethyl)benzamide has a molecular weight of 233.66 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N,N-bis(cyanomethyl)benzamide is sourced from PubChem (CID 728640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).