3-chloro-N-cyano-2-methylbenzamide

C9H7ClN2O — CID 107097637

IUPAC3-chloro-N-cyano-2-methylbenzamide
SMILESCc1c(Cl)cccc1C(=O)NC#N
InChIInChI=1S/C9H7ClN2O/c1-6-7(9(13)12-5-11)3-2-4-8(6)10/h2-4H,1H3,(H,12,13)
InChIKeyMBRDYBOKXCAXCN-UHFFFAOYSA-N
MW194.62 g/mol
LogP1.86
Rot. Bonds1

About 3-chloro-N-cyano-2-methylbenzamide

3-chloro-N-cyano-2-methylbenzamide (PubChem CID 107097637) has the molecular formula C9H7ClN2O and a molecular weight of 194.62 g/mol. Its IUPAC name is 3-chloro-N-cyano-2-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-cyano-2-methylbenzamide
PubChem CID107097637
Molecular FormulaC9H7ClN2O
Molecular Weight194.62 g/mol
Exact Mass194.02
IUPAC Name3-chloro-N-cyano-2-methylbenzamide
SMILESCc1c(Cl)cccc1C(=O)NC#N
InChIInChI=1S/C9H7ClN2O/c1-6-7(9(13)12-5-11)3-2-4-8(6)10/h2-4H,1H3,(H,12,13)
InChIKeyMBRDYBOKXCAXCN-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-2-methylbenzoyl)amino]urea
CID 107100350
3-chloro-N-methoxy-2-methylbenzamide
CID 107097630
3-chloro-N-[(4-cyanophenyl)methyl]-2-methylbenzamide
CID 107096765
3-chloro-N-(2-chloro-4-cyanophenyl)-2-methylbenzamide
CID 107143579
3-chloro-N-(4-cyano-1H-pyrazol-5-yl)-2-methylbenzamide
CID 110473457
(2S)-2-[(3-chloro-2-methylbenzoyl)amino]propanoic acid
CID 107095878
3-chloro-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzamide
CID 107097794
3-chloro-N-(3-iodopropyl)-2-methylbenzamide
CID 107100281
3-chloro-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide
CID 107097792
3-chloro-N-(4-iodobutyl)-2-methylbenzamide
CID 107100317
N-(3-aminophenyl)-3-chloro-2-methylbenzamide
CID 110484087
3-chloro-2-methyl-N-(4-methylpiperazin-1-yl)benzamide
CID 110463774

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-cyano-2-methylbenzamide?
The IUPAC name of 3-chloro-N-cyano-2-methylbenzamide (CID 107097637) is 3-chloro-N-cyano-2-methylbenzamide.
What is the SMILES notation for 3-chloro-N-cyano-2-methylbenzamide?
The canonical SMILES for 3-chloro-N-cyano-2-methylbenzamide is Cc1c(Cl)cccc1C(=O)NC#N.
What is the InChIKey of 3-chloro-N-cyano-2-methylbenzamide?
The InChIKey is MBRDYBOKXCAXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O/c1-6-7(9(13)12-5-11)3-2-4-8(6)10/h2-4H,1H3,(H,12,13).
What are the key properties of 3-chloro-N-cyano-2-methylbenzamide?
3-chloro-N-cyano-2-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-2-methylbenzamide is sourced from PubChem (CID 107097637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).