2-chloro-N-(1-cyanopropan-2-yl)-N-methylpropanamide

C8H13ClN2O — CID 63224261

IUPAC2-chloro-N-(1-cyanopropan-2-yl)-N-methylpropanamide
SMILESCC(Cl)C(=O)N(C)C(C)CC#N
InChIInChI=1S/C8H13ClN2O/c1-6(4-5-10)11(3)8(12)7(2)9/h6-7H,4H2,1-3H3
InChIKeyYPYOPAROGJLWOA-UHFFFAOYSA-N
MW188.66 g/mol
LogP1.37
Rot. Bonds3

About 2-chloro-N-(1-cyanopropan-2-yl)-N-methylpropanamide

2-chloro-N-(1-cyanopropan-2-yl)-N-methylpropanamide (PubChem CID 63224261) has the molecular formula C8H13ClN2O and a molecular weight of 188.66 g/mol. Its IUPAC name is 2-chloro-N-(1-cyanopropan-2-yl)-N-methylpropanamide.

Molecular Properties

Compound Name2-chloro-N-(1-cyanopropan-2-yl)-N-methylpropanamide
PubChem CID63224261
Molecular FormulaC8H13ClN2O
Molecular Weight188.66 g/mol
Exact Mass188.07
IUPAC Name2-chloro-N-(1-cyanopropan-2-yl)-N-methylpropanamide
SMILESCC(Cl)C(=O)N(C)C(C)CC#N
InChIInChI=1S/C8H13ClN2O/c1-6(4-5-10)11(3)8(12)7(2)9/h6-7H,4H2,1-3H3
InChIKeyYPYOPAROGJLWOA-UHFFFAOYSA-N
XLogP1.37
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.66
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-(1-cyanopropan-2-yl)-N-methylbutanamide
CID 63224173
2-amino-N-(1-cyanopropan-2-yl)-N-methylhexanamide
CID 63225035
N-(1-cyanopropan-2-yl)-2-hydroxy-N,2-dimethylpropanamide
CID 103429996
4-chloro-N-(1-cyanopropan-2-yl)-N-methylbutanamide
CID 63308494
4-chloro-N-[(2S)-1-[[(2S)-1-cyanopropan-2-yl]-methylamino]-1-oxopropan-2-yl]benzamide
CID 96533988
N-(1-cyanopropan-2-yl)-2-hydroxy-N-methyl-2-phenylacetamide
CID 103687130
2-chloro-N-(cyanomethyl)-N-ethylpropanamide
CID 131223053
(2R)-2-amino-N-(1-cyanopropan-2-yl)-N-methyl-2-phenylacetamide
CID 55174347
N-(1-cyanopropan-2-yl)-N-methyl-2-piperazin-1-ylpropanamide
CID 55174159
1-(1-cyanopropan-2-yl)-1-methyl-3-propylurea
CID 63224450
tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-methylcarbamate
CID 52908331
N-(1-cyanopropan-2-yl)-N-methyl-2-methylsulfonylacetamide
CID 63297028

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-cyanopropan-2-yl)-N-methylpropanamide?
The IUPAC name of 2-chloro-N-(1-cyanopropan-2-yl)-N-methylpropanamide (CID 63224261) is 2-chloro-N-(1-cyanopropan-2-yl)-N-methylpropanamide.
What is the SMILES notation for 2-chloro-N-(1-cyanopropan-2-yl)-N-methylpropanamide?
The canonical SMILES for 2-chloro-N-(1-cyanopropan-2-yl)-N-methylpropanamide is CC(Cl)C(=O)N(C)C(C)CC#N.
What is the InChIKey of 2-chloro-N-(1-cyanopropan-2-yl)-N-methylpropanamide?
The InChIKey is YPYOPAROGJLWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2O/c1-6(4-5-10)11(3)8(12)7(2)9/h6-7H,4H2,1-3H3.
What are the key properties of 2-chloro-N-(1-cyanopropan-2-yl)-N-methylpropanamide?
2-chloro-N-(1-cyanopropan-2-yl)-N-methylpropanamide has a molecular weight of 188.66 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-cyanopropan-2-yl)-N-methylpropanamide is sourced from PubChem (CID 63224261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).