5-chloro-N-(1-cyanoethyl)-N,2-dimethylbenzamide

C12H13ClN2O — CID 82883977

IUPAC5-chloro-N-(1-cyanoethyl)-N,2-dimethylbenzamide
SMILESCc1ccc(Cl)cc1C(=O)N(C)C(C)C#N
InChIInChI=1S/C12H13ClN2O/c1-8-4-5-10(13)6-11(8)12(16)15(3)9(2)7-14/h4-6,9H,1-3H3
InChIKeyFJUJEROTEXNXIG-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.63
Rot. Bonds2

About 5-chloro-N-(1-cyanoethyl)-N,2-dimethylbenzamide

5-chloro-N-(1-cyanoethyl)-N,2-dimethylbenzamide (PubChem CID 82883977) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 5-chloro-N-(1-cyanoethyl)-N,2-dimethylbenzamide.

Molecular Properties

Compound Name5-chloro-N-(1-cyanoethyl)-N,2-dimethylbenzamide
PubChem CID82883977
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name5-chloro-N-(1-cyanoethyl)-N,2-dimethylbenzamide
SMILESCc1ccc(Cl)cc1C(=O)N(C)C(C)C#N
InChIInChI=1S/C12H13ClN2O/c1-8-4-5-10(13)6-11(8)12(16)15(3)9(2)7-14/h4-6,9H,1-3H3
InChIKeyFJUJEROTEXNXIG-UHFFFAOYSA-N
XLogP2.63
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-N-(1-cyano-2-methylpropyl)-2-methylbenzamide
CID 113329999
2-(5-chloro-2-methylbenzoyl)-3-oxobutanenitrile
CID 54349879
4-bromo-3-chloro-N-(1-cyanoethyl)-N-methylbenzamide
CID 81295295
2-[(5-chloro-2-methylbenzoyl)-methylamino]benzoic acid
CID 82877765
5-chloro-N-(1-cyanopropan-2-yl)-N-methyl-2-(propylamino)benzamide
CID 63228421
5-chloro-N-(2-cyanopropyl)-2-methoxy-N-methylbenzamide
CID 47402460
3-(2,5-dichlorophenyl)-2-methyl-3-oxopropanenitrile
CID 43157311
N-(1-cyanoethyl)-N,5-dimethylfuran-3-carboxamide
CID 114820609
2-chloro-N-(1-cyanoethyl)-N-methyl-5-nitropyridine-4-carboxamide
CID 114089805
methyl 3-[(5-chloro-2-methylbenzoyl)-methylamino]propanoate
CID 113329866
N-(1-cyanoethyl)-N,5-dimethyl-1,2-oxazole-3-carboxamide
CID 66158121
5-chloro-N-hydroxy-2-methylbenzamide
CID 82883226

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(1-cyanoethyl)-N,2-dimethylbenzamide?
The IUPAC name of 5-chloro-N-(1-cyanoethyl)-N,2-dimethylbenzamide (CID 82883977) is 5-chloro-N-(1-cyanoethyl)-N,2-dimethylbenzamide.
What is the SMILES notation for 5-chloro-N-(1-cyanoethyl)-N,2-dimethylbenzamide?
The canonical SMILES for 5-chloro-N-(1-cyanoethyl)-N,2-dimethylbenzamide is Cc1ccc(Cl)cc1C(=O)N(C)C(C)C#N.
What is the InChIKey of 5-chloro-N-(1-cyanoethyl)-N,2-dimethylbenzamide?
The InChIKey is FJUJEROTEXNXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-8-4-5-10(13)6-11(8)12(16)15(3)9(2)7-14/h4-6,9H,1-3H3.
What are the key properties of 5-chloro-N-(1-cyanoethyl)-N,2-dimethylbenzamide?
5-chloro-N-(1-cyanoethyl)-N,2-dimethylbenzamide has a molecular weight of 236.70 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(1-cyanoethyl)-N,2-dimethylbenzamide is sourced from PubChem (CID 82883977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).