3,4-dichloro-N,N-bis(cyanomethyl)benzamide

C11H7Cl2N3O — CID 5018129

IUPAC3,4-dichloro-N,N-bis(cyanomethyl)benzamide
SMILESN#CCN(CC#N)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H7Cl2N3O/c12-9-2-1-8(7-10(9)13)11(17)16(5-3-14)6-4-15/h1-2,7H,5-6H2
InChIKeyUTEWKCKOMJKTEA-UHFFFAOYSA-N
MW268.10 g/mol
LogP2.48
Rot. Bonds3

About 3,4-dichloro-N,N-bis(cyanomethyl)benzamide

3,4-dichloro-N,N-bis(cyanomethyl)benzamide (PubChem CID 5018129) has the molecular formula C11H7Cl2N3O and a molecular weight of 268.10 g/mol. Its IUPAC name is 3,4-dichloro-N,N-bis(cyanomethyl)benzamide.

Molecular Properties

Compound Name3,4-dichloro-N,N-bis(cyanomethyl)benzamide
PubChem CID5018129
Molecular FormulaC11H7Cl2N3O
Molecular Weight268.10 g/mol
Exact Mass267.00
IUPAC Name3,4-dichloro-N,N-bis(cyanomethyl)benzamide
SMILESN#CCN(CC#N)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H7Cl2N3O/c12-9-2-1-8(7-10(9)13)11(17)16(5-3-14)6-4-15/h1-2,7H,5-6H2
InChIKeyUTEWKCKOMJKTEA-UHFFFAOYSA-N
XLogP2.48
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.10
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,4-dichloro-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,N-bis(cyanomethyl)benzamide
CID 728640
4-amino-3,5-dichloro-N,N-bis(cyanomethyl)benzamide
CID 82833195
1-N,1-N,3-N,3-N-tetrakis(cyanomethyl)benzene-1,3-dicarboxamide
CID 668910
3-chloro-N-(cyanomethyl)-4-methyl-N-propylbenzamide
CID 63195064
4-bromo-3-chloro-N-(cyanomethyl)-N-propylbenzamide
CID 80973820
3-(3,4-dichlorophenyl)-3-oxopropanenitrile
CID 2758063
N-benzyl-4-bromo-3-chloro-N-(cyanomethyl)benzamide
CID 80973098
3-bromo-N,N-bis(cyanomethyl)-4-methylbenzamide
CID 79462556
N,N-bis(cyanomethyl)-3,4-dimethoxybenzamide
CID 669334
2-[(3,4-dichlorobenzoyl)-ethylamino]acetic acid
CID 54901166
N,N-bis(cyanomethyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103997742
N,N-bis(cyanomethyl)-6-fluoropyridine-3-carboxamide
CID 63971968

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N,N-bis(cyanomethyl)benzamide?
The IUPAC name of 3,4-dichloro-N,N-bis(cyanomethyl)benzamide (CID 5018129) is 3,4-dichloro-N,N-bis(cyanomethyl)benzamide.
What is the SMILES notation for 3,4-dichloro-N,N-bis(cyanomethyl)benzamide?
The canonical SMILES for 3,4-dichloro-N,N-bis(cyanomethyl)benzamide is N#CCN(CC#N)C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N,N-bis(cyanomethyl)benzamide?
The InChIKey is UTEWKCKOMJKTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2N3O/c12-9-2-1-8(7-10(9)13)11(17)16(5-3-14)6-4-15/h1-2,7H,5-6H2.
What are the key properties of 3,4-dichloro-N,N-bis(cyanomethyl)benzamide?
3,4-dichloro-N,N-bis(cyanomethyl)benzamide has a molecular weight of 268.10 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N,N-bis(cyanomethyl)benzamide is sourced from PubChem (CID 5018129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).