3-chloro-N-cyano-4-methylbenzamide

C9H7ClN2O — CID 79194482

IUPAC3-chloro-N-cyano-4-methylbenzamide
SMILESCc1ccc(C(=O)NC#N)cc1Cl
InChIInChI=1S/C9H7ClN2O/c1-6-2-3-7(4-8(6)10)9(13)12-5-11/h2-4H,1H3,(H,12,13)
InChIKeyLYMVYAPOYKULOO-UHFFFAOYSA-N
MW194.62 g/mol
LogP1.86
Rot. Bonds1

About 3-chloro-N-cyano-4-methylbenzamide

3-chloro-N-cyano-4-methylbenzamide (PubChem CID 79194482) has the molecular formula C9H7ClN2O and a molecular weight of 194.62 g/mol. Its IUPAC name is 3-chloro-N-cyano-4-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-cyano-4-methylbenzamide
PubChem CID79194482
Molecular FormulaC9H7ClN2O
Molecular Weight194.62 g/mol
Exact Mass194.02
IUPAC Name3-chloro-N-cyano-4-methylbenzamide
SMILESCc1ccc(C(=O)NC#N)cc1Cl
InChIInChI=1S/C9H7ClN2O/c1-6-2-3-7(4-8(6)10)9(13)12-5-11/h2-4H,1H3,(H,12,13)
InChIKeyLYMVYAPOYKULOO-UHFFFAOYSA-N
XLogP1.86
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.62
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(1-cyanoethyl)-4-methylbenzamide
CID 63195497
3-chloro-N-(3-cyanopentan-3-yl)-4-methylbenzamide
CID 55163737
3-chloro-N-[2-(dimethylamino)ethyl]-4-methylbenzamide;hydrochloride
CID 163329159
1-(3-chloro-4-methylphenyl)-3-cyanourea
CID 115571570
N-cyano-3,4-difluorobenzamide
CID 79195155
3-chloro-N-(1-cyanobutan-2-yl)-4-methylbenzamide
CID 63195232
N-cyano-3-methylbenzamide
CID 79195079
N-(4-amino-2-cyanophenyl)-3-chloro-4-methylbenzamide
CID 63194249
4-[(3-chloro-4-methylbenzoyl)amino]benzoic acid
CID 28914625
3-chloro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-methylbenzamide
CID 103895299
5-bromo-N-cyano-2-methylbenzamide
CID 79194452
3-chloro-4-methyl-N-[2-(methylamino)propyl]benzamide;hydrochloride
CID 120828729

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-cyano-4-methylbenzamide?
The IUPAC name of 3-chloro-N-cyano-4-methylbenzamide (CID 79194482) is 3-chloro-N-cyano-4-methylbenzamide.
What is the SMILES notation for 3-chloro-N-cyano-4-methylbenzamide?
The canonical SMILES for 3-chloro-N-cyano-4-methylbenzamide is Cc1ccc(C(=O)NC#N)cc1Cl.
What is the InChIKey of 3-chloro-N-cyano-4-methylbenzamide?
The InChIKey is LYMVYAPOYKULOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O/c1-6-2-3-7(4-8(6)10)9(13)12-5-11/h2-4H,1H3,(H,12,13).
What are the key properties of 3-chloro-N-cyano-4-methylbenzamide?
3-chloro-N-cyano-4-methylbenzamide has a molecular weight of 194.62 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-cyano-4-methylbenzamide is sourced from PubChem (CID 79194482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).