3-chloro-N-(1-cyanoethyl)-5-methylbenzamide

C11H11ClN2O — CID 81007451

IUPAC3-chloro-N-(1-cyanoethyl)-5-methylbenzamide
SMILESCc1cc(Cl)cc(C(=O)NC(C)C#N)c1
InChIInChI=1S/C11H11ClN2O/c1-7-3-9(5-10(12)4-7)11(15)14-8(2)6-13/h3-5,8H,1-2H3,(H,14,15)
InChIKeyXBUKJWVFORGAAR-UHFFFAOYSA-N
MW222.67 g/mol
LogP2.29
Rot. Bonds2

About 3-chloro-N-(1-cyanoethyl)-5-methylbenzamide

3-chloro-N-(1-cyanoethyl)-5-methylbenzamide (PubChem CID 81007451) has the molecular formula C11H11ClN2O and a molecular weight of 222.67 g/mol. Its IUPAC name is 3-chloro-N-(1-cyanoethyl)-5-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-(1-cyanoethyl)-5-methylbenzamide
PubChem CID81007451
Molecular FormulaC11H11ClN2O
Molecular Weight222.67 g/mol
Exact Mass222.06
IUPAC Name3-chloro-N-(1-cyanoethyl)-5-methylbenzamide
SMILESCc1cc(Cl)cc(C(=O)NC(C)C#N)c1
InChIInChI=1S/C11H11ClN2O/c1-7-3-9(5-10(12)4-7)11(15)14-8(2)6-13/h3-5,8H,1-2H3,(H,14,15)
InChIKeyXBUKJWVFORGAAR-UHFFFAOYSA-N
XLogP2.29
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-but-3-yn-2-yl-3-chloro-5-methylbenzamide
CID 114389858
3-chloro-N-[cyano(cyclohexyl)methyl]-5-methylbenzamide
CID 81001939
(2S)-2-[(3-chloro-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 81323454
3-chloro-N-(1-cyanoethyl)-4-methylbenzamide
CID 63195497
4-[(3-chloro-5-methylbenzoyl)amino]pentanoic acid
CID 81323373
5-chloro-N-[(1S)-1-cyanoethyl]thiophene-3-carboxamide
CID 130637570
3-chloro-N-(1-chloro-4-methylpentan-3-yl)-5-methylbenzamide
CID 106355004
3-chloro-N-(2-chloropropyl)-5-methylbenzamide
CID 114296400
3-chloro-N-(1-chlorobutan-2-yl)-5-methylbenzamide
CID 114294418
N-(1-cyanoethyl)-4-propan-2-ylbenzamide
CID 61121040
2,5-dichloro-N-(1-cyanoethyl)benzamide
CID 61121833
N-(1-cyanoethyl)-3,4-difluorobenzamide
CID 61119063

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1-cyanoethyl)-5-methylbenzamide?
The IUPAC name of 3-chloro-N-(1-cyanoethyl)-5-methylbenzamide (CID 81007451) is 3-chloro-N-(1-cyanoethyl)-5-methylbenzamide.
What is the SMILES notation for 3-chloro-N-(1-cyanoethyl)-5-methylbenzamide?
The canonical SMILES for 3-chloro-N-(1-cyanoethyl)-5-methylbenzamide is Cc1cc(Cl)cc(C(=O)NC(C)C#N)c1.
What is the InChIKey of 3-chloro-N-(1-cyanoethyl)-5-methylbenzamide?
The InChIKey is XBUKJWVFORGAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O/c1-7-3-9(5-10(12)4-7)11(15)14-8(2)6-13/h3-5,8H,1-2H3,(H,14,15).
What are the key properties of 3-chloro-N-(1-cyanoethyl)-5-methylbenzamide?
3-chloro-N-(1-cyanoethyl)-5-methylbenzamide has a molecular weight of 222.67 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1-cyanoethyl)-5-methylbenzamide is sourced from PubChem (CID 81007451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).