5-chloro-N-(1-cyano-2-methylpropyl)-2-methylbenzamide

C13H15ClN2O — CID 113329999

IUPAC5-chloro-N-(1-cyano-2-methylpropyl)-2-methylbenzamide
SMILESCc1ccc(Cl)cc1C(=O)NC(C#N)C(C)C
InChIInChI=1S/C13H15ClN2O/c1-8(2)12(7-15)16-13(17)11-6-10(14)5-4-9(11)3/h4-6,8,12H,1-3H3,(H,16,17)
InChIKeyQZUAGOINGQVMPE-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.93
Rot. Bonds3

About 5-chloro-N-(1-cyano-2-methylpropyl)-2-methylbenzamide

5-chloro-N-(1-cyano-2-methylpropyl)-2-methylbenzamide (PubChem CID 113329999) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 5-chloro-N-(1-cyano-2-methylpropyl)-2-methylbenzamide.

Molecular Properties

Compound Name5-chloro-N-(1-cyano-2-methylpropyl)-2-methylbenzamide
PubChem CID113329999
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name5-chloro-N-(1-cyano-2-methylpropyl)-2-methylbenzamide
SMILESCc1ccc(Cl)cc1C(=O)NC(C#N)C(C)C
InChIInChI=1S/C13H15ClN2O/c1-8(2)12(7-15)16-13(17)11-6-10(14)5-4-9(11)3/h4-6,8,12H,1-3H3,(H,16,17)
InChIKeyQZUAGOINGQVMPE-UHFFFAOYSA-N
XLogP2.93
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-chloro-N-(1-cyano-2-methylpropyl)-2-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-N-(1-hydroxypropan-2-yl)-2-methylbenzamide
CID 115532816
2-chloro-N-(1-cyano-2-methylpropyl)-5-hydroxybenzamide
CID 106501016
2,5-dichloro-N-(1-cyanoethyl)benzamide
CID 61121833
N-(1-bromo-3-methylbutan-2-yl)-5-chloro-2-methylbenzamide
CID 82891279
2-(5-chloro-2-methylbenzoyl)-3-oxobutanenitrile
CID 54349879
5-chloro-N-(4-hydroxybutan-2-yl)-2-methylbenzamide
CID 115532903
3,4-dichloro-N-(1-cyano-2-methylpropyl)benzamide
CID 63928748
5-chloro-N-(1-cyanoethyl)-N,2-dimethylbenzamide
CID 82883977
5-chloro-N-hydroxy-2-methylbenzamide
CID 82883226
5-chloro-N-(1-cyano-2-methylpropyl)thiophene-2-carboxamide
CID 63941006
2,5-dichloro-N-(1-cyanopropyl)benzamide
CID 61119464
4-bromo-3-chloro-N-(1-cyano-2-methylpropyl)benzamide
CID 81003026

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(1-cyano-2-methylpropyl)-2-methylbenzamide?
The IUPAC name of 5-chloro-N-(1-cyano-2-methylpropyl)-2-methylbenzamide (CID 113329999) is 5-chloro-N-(1-cyano-2-methylpropyl)-2-methylbenzamide.
What is the SMILES notation for 5-chloro-N-(1-cyano-2-methylpropyl)-2-methylbenzamide?
The canonical SMILES for 5-chloro-N-(1-cyano-2-methylpropyl)-2-methylbenzamide is Cc1ccc(Cl)cc1C(=O)NC(C#N)C(C)C.
What is the InChIKey of 5-chloro-N-(1-cyano-2-methylpropyl)-2-methylbenzamide?
The InChIKey is QZUAGOINGQVMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-8(2)12(7-15)16-13(17)11-6-10(14)5-4-9(11)3/h4-6,8,12H,1-3H3,(H,16,17).
What are the key properties of 5-chloro-N-(1-cyano-2-methylpropyl)-2-methylbenzamide?
5-chloro-N-(1-cyano-2-methylpropyl)-2-methylbenzamide has a molecular weight of 250.73 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(1-cyano-2-methylpropyl)-2-methylbenzamide is sourced from PubChem (CID 113329999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).