3-chloro-N-(1-cyanoethyl)-4-methylbenzamide

C11H11ClN2O — CID 63195497

IUPAC3-chloro-N-(1-cyanoethyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C)C#N)cc1Cl
InChIInChI=1S/C11H11ClN2O/c1-7-3-4-9(5-10(7)12)11(15)14-8(2)6-13/h3-5,8H,1-2H3,(H,14,15)
InChIKeyFBYRJIRRBGONBN-UHFFFAOYSA-N
MW222.67 g/mol
LogP2.29
Rot. Bonds2

About 3-chloro-N-(1-cyanoethyl)-4-methylbenzamide

3-chloro-N-(1-cyanoethyl)-4-methylbenzamide (PubChem CID 63195497) has the molecular formula C11H11ClN2O and a molecular weight of 222.67 g/mol. Its IUPAC name is 3-chloro-N-(1-cyanoethyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-(1-cyanoethyl)-4-methylbenzamide
PubChem CID63195497
Molecular FormulaC11H11ClN2O
Molecular Weight222.67 g/mol
Exact Mass222.06
IUPAC Name3-chloro-N-(1-cyanoethyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C)C#N)cc1Cl
InChIInChI=1S/C11H11ClN2O/c1-7-3-4-9(5-10(7)12)11(15)14-8(2)6-13/h3-5,8H,1-2H3,(H,14,15)
InChIKeyFBYRJIRRBGONBN-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-(1-cyanoethyl)-3,4-difluorobenzamide
CID 61119063
3-chloro-N-cyano-4-methylbenzamide
CID 79194482
3-chloro-N-(1-cyanobutan-2-yl)-4-methylbenzamide
CID 63195232
N-(1-cyanoethyl)-4-propan-2-ylbenzamide
CID 61121040
3-chloro-N-(1-cyanoethyl)-5-methylbenzamide
CID 81007451
3-chloro-N-(5-chloropentan-2-yl)-4-methylbenzamide
CID 114305932
3,4-dichloro-N-(1-cyano-2-methylpropyl)benzamide
CID 63928748
2,5-dichloro-N-(1-cyanoethyl)benzamide
CID 61121833
3-chloro-N-(3-cyanopentan-3-yl)-4-methylbenzamide
CID 55163737
N-(1-cyanoethyl)-6-methylpyridine-3-carboxamide
CID 61121839
5-chloro-N-[(1S)-1-cyanoethyl]thiophene-3-carboxamide
CID 130637570
N-(1-aminobutan-2-yl)-3-chloro-4-methylbenzamide
CID 65193516

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1-cyanoethyl)-4-methylbenzamide?
The IUPAC name of 3-chloro-N-(1-cyanoethyl)-4-methylbenzamide (CID 63195497) is 3-chloro-N-(1-cyanoethyl)-4-methylbenzamide.
What is the SMILES notation for 3-chloro-N-(1-cyanoethyl)-4-methylbenzamide?
The canonical SMILES for 3-chloro-N-(1-cyanoethyl)-4-methylbenzamide is Cc1ccc(C(=O)NC(C)C#N)cc1Cl.
What is the InChIKey of 3-chloro-N-(1-cyanoethyl)-4-methylbenzamide?
The InChIKey is FBYRJIRRBGONBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O/c1-7-3-4-9(5-10(7)12)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)-4-methylbenzamide?
3-chloro-N-(1-cyanoethyl)-4-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)-4-methylbenzamide is sourced from PubChem (CID 63195497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).