2-chloro-N,N-bis(cyanomethyl)-4-nitrobenzamide

C11H7ClN4O3 — CID 796594

IUPAC2-chloro-N,N-bis(cyanomethyl)-4-nitrobenzamide
SMILESN#CCN(CC#N)C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H7ClN4O3/c12-10-7-8(16(18)19)1-2-9(10)11(17)15(5-3-13)6-4-14/h1-2,7H,5-6H2
InChIKeyPEYPNMJENSGFOO-UHFFFAOYSA-N
MW278.66 g/mol
LogP1.74
Rot. Bonds4

About 2-chloro-N,N-bis(cyanomethyl)-4-nitrobenzamide

2-chloro-N,N-bis(cyanomethyl)-4-nitrobenzamide (PubChem CID 796594) has the molecular formula C11H7ClN4O3 and a molecular weight of 278.66 g/mol. Its IUPAC name is 2-chloro-N,N-bis(cyanomethyl)-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N,N-bis(cyanomethyl)-4-nitrobenzamide
PubChem CID796594
Molecular FormulaC11H7ClN4O3
Molecular Weight278.66 g/mol
Exact Mass278.02
IUPAC Name2-chloro-N,N-bis(cyanomethyl)-4-nitrobenzamide
SMILESN#CCN(CC#N)C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H7ClN4O3/c12-10-7-8(16(18)19)1-2-9(10)11(17)15(5-3-13)6-4-14/h1-2,7H,5-6H2
InChIKeyPEYPNMJENSGFOO-UHFFFAOYSA-N
XLogP1.74
TPSA111.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.66
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(cyanomethyl)-N-(2-ethoxyethyl)-4-nitrobenzamide
CID 520010
2-[carboxymethyl-(2-chloro-4-nitrobenzoyl)amino]acetic acid
CID 63651342
2-amino-N,N-bis(cyanomethyl)-5-nitrobenzamide
CID 62153028
2-chloro-N,N-bis(2-hydroxyethyl)-4-nitrobenzamide
CID 60653170
N-butyl-2-chloro-N-ethyl-4-nitrobenzamide
CID 2290302
2-chloro-N,N-dihexyl-4-nitrobenzamide
CID 4082207
2-chloro-N-ethyl-N-(2-methylbutyl)-4-nitrobenzamide
CID 79480486
2-chloro-N-(2-cyanoethyl)-4-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 134013347
potassium 2-chloro-4-nitrobenzoic acid
CID 23673793
N-benzyl-2-chloro-N-(cyclobutylmethyl)-4-nitrobenzamide
CID 60584220
2-chloro-N-methyl-4-nitro-N-phenylbenzamide
CID 799115
N-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide
CID 78993882

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-bis(cyanomethyl)-4-nitrobenzamide?
The IUPAC name of 2-chloro-N,N-bis(cyanomethyl)-4-nitrobenzamide (CID 796594) is 2-chloro-N,N-bis(cyanomethyl)-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N,N-bis(cyanomethyl)-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N,N-bis(cyanomethyl)-4-nitrobenzamide is N#CCN(CC#N)C(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N,N-bis(cyanomethyl)-4-nitrobenzamide?
The InChIKey is PEYPNMJENSGFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN4O3/c12-10-7-8(16(18)19)1-2-9(10)11(17)15(5-3-13)6-4-14/h1-2,7H,5-6H2.
What are the key properties of 2-chloro-N,N-bis(cyanomethyl)-4-nitrobenzamide?
2-chloro-N,N-bis(cyanomethyl)-4-nitrobenzamide has a molecular weight of 278.66 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-bis(cyanomethyl)-4-nitrobenzamide is sourced from PubChem (CID 796594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).