4-chloro-N-[cyano(cyclopropyl)methyl]-3-methylbenzamide

C13H13ClN2O — CID 112699237

IUPAC4-chloro-N-[cyano(cyclopropyl)methyl]-3-methylbenzamide
SMILESCc1cc(C(=O)NC(C#N)C2CC2)ccc1Cl
InChIInChI=1S/C13H13ClN2O/c1-8-6-10(4-5-11(8)14)13(17)16-12(7-15)9-2-3-9/h4-6,9,12H,2-3H2,1H3,(H,16,17)
InChIKeyHFEAKTYZMYUNGF-UHFFFAOYSA-N
MW248.71 g/mol
LogP2.68
Rot. Bonds3

About 4-chloro-N-[cyano(cyclopropyl)methyl]-3-methylbenzamide

4-chloro-N-[cyano(cyclopropyl)methyl]-3-methylbenzamide (PubChem CID 112699237) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 4-chloro-N-[cyano(cyclopropyl)methyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[cyano(cyclopropyl)methyl]-3-methylbenzamide
PubChem CID112699237
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name4-chloro-N-[cyano(cyclopropyl)methyl]-3-methylbenzamide
SMILESCc1cc(C(=O)NC(C#N)C2CC2)ccc1Cl
InChIInChI=1S/C13H13ClN2O/c1-8-6-10(4-5-11(8)14)13(17)16-12(7-15)9-2-3-9/h4-6,9,12H,2-3H2,1H3,(H,16,17)
InChIKeyHFEAKTYZMYUNGF-UHFFFAOYSA-N
XLogP2.68
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[cyano(cyclopropyl)methyl]-3,4-difluorobenzamide
CID 63821791
6-bromo-N-[cyano(cyclopropyl)methyl]naphthalene-2-carboxamide
CID 115283322
N-[cyano(cyclopropyl)methyl]benzamide
CID 54594318
N-[cyano(cyclopropyl)methyl]-4-methoxybenzamide
CID 63820678
3-chloro-N-[cyano(cyclohexyl)methyl]benzamide
CID 61119808
3-chloro-N-[(S)-cyano(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzamide
CID 99636990
N-[cyano(cyclopropyl)methyl]-3-methylsulfonylbenzamide
CID 63822853
3-chloro-N-[cyano(cyclohexyl)methyl]-5-methylbenzamide
CID 81001939
2-chloro-N-[cyano(cyclopropyl)methyl]-4-fluorobenzamide
CID 63821612
4-chloro-N-(2-cyanopropyl)-3-methylbenzamide
CID 112699238
N-[cyano(cyclopropyl)methyl]-3-(trifluoromethyl)benzamide
CID 63822315
N-[cyano(cyclopropyl)methyl]-4-methoxy-3-nitrobenzamide
CID 63821049

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[cyano(cyclopropyl)methyl]-3-methylbenzamide?
The IUPAC name of 4-chloro-N-[cyano(cyclopropyl)methyl]-3-methylbenzamide (CID 112699237) is 4-chloro-N-[cyano(cyclopropyl)methyl]-3-methylbenzamide.
What is the SMILES notation for 4-chloro-N-[cyano(cyclopropyl)methyl]-3-methylbenzamide?
The canonical SMILES for 4-chloro-N-[cyano(cyclopropyl)methyl]-3-methylbenzamide is Cc1cc(C(=O)NC(C#N)C2CC2)ccc1Cl.
What is the InChIKey of 4-chloro-N-[cyano(cyclopropyl)methyl]-3-methylbenzamide?
The InChIKey is HFEAKTYZMYUNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-8-6-10(4-5-11(8)14)13(17)16-12(7-15)9-2-3-9/h4-6,9,12H,2-3H2,1H3,(H,16,17).
What are the key properties of 4-chloro-N-[cyano(cyclopropyl)methyl]-3-methylbenzamide?
4-chloro-N-[cyano(cyclopropyl)methyl]-3-methylbenzamide has a molecular weight of 248.71 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[cyano(cyclopropyl)methyl]-3-methylbenzamide is sourced from PubChem (CID 112699237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).