2-chloro-N-(cyanomethyl)-N-ethylpropanamide

C7H11ClN2O — CID 131223053

IUPAC2-chloro-N-(cyanomethyl)-N-ethylpropanamide
SMILESCCN(CC#N)C(=O)C(C)Cl
InChIInChI=1S/C7H11ClN2O/c1-3-10(5-4-9)7(11)6(2)8/h6H,3,5H2,1-2H3
InChIKeySWMFBCVSBYXFRQ-UHFFFAOYSA-N
MW174.63 g/mol
LogP0.99
Rot. Bonds3

About 2-chloro-N-(cyanomethyl)-N-ethylpropanamide

2-chloro-N-(cyanomethyl)-N-ethylpropanamide (PubChem CID 131223053) has the molecular formula C7H11ClN2O and a molecular weight of 174.63 g/mol. Its IUPAC name is 2-chloro-N-(cyanomethyl)-N-ethylpropanamide.

Molecular Properties

Compound Name2-chloro-N-(cyanomethyl)-N-ethylpropanamide
PubChem CID131223053
Molecular FormulaC7H11ClN2O
Molecular Weight174.63 g/mol
Exact Mass174.06
IUPAC Name2-chloro-N-(cyanomethyl)-N-ethylpropanamide
SMILESCCN(CC#N)C(=O)C(C)Cl
InChIInChI=1S/C7H11ClN2O/c1-3-10(5-4-9)7(11)6(2)8/h6H,3,5H2,1-2H3
InChIKeySWMFBCVSBYXFRQ-UHFFFAOYSA-N
XLogP0.99
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-N-ethylacetamide
CID 14023628
2-chloro-N-ethyl-N-(2-methylprop-2-enyl)propanamide
CID 24703589
2-chloro-N-(1-cyanopropan-2-yl)-N-methylpropanamide
CID 63224261
2-chloro-N-(2-cyanoethyl)-N-(2-hydroxypropyl)propanamide
CID 82102552
2-chloro-N-[(2-cyanophenyl)methyl]-N-ethylpropanamide
CID 54875994
1-(cyanomethyl)-3,3-diethyl-1-propylurea
CID 79161064
(2R)-2-chloro-N,N-bis(2-methylpropyl)propanamide
CID 92660582
2,2-dichloro-N,N-diethylacetamide
CID 141409453
N-(cyanomethyl)-N-ethyl-2-methylsulfonylacetamide
CID 62046057
N-(cyanomethyl)-2-methylsulfonyl-N-propylpropanamide
CID 112686400
(2S)-2-amino-N-(2-cyanoethyl)-N-ethylpropanamide
CID 61148414
2-chloro-N,N-dihexylpropanamide
CID 533081

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(cyanomethyl)-N-ethylpropanamide?
The IUPAC name of 2-chloro-N-(cyanomethyl)-N-ethylpropanamide (CID 131223053) is 2-chloro-N-(cyanomethyl)-N-ethylpropanamide.
What is the SMILES notation for 2-chloro-N-(cyanomethyl)-N-ethylpropanamide?
The canonical SMILES for 2-chloro-N-(cyanomethyl)-N-ethylpropanamide is CCN(CC#N)C(=O)C(C)Cl.
What is the InChIKey of 2-chloro-N-(cyanomethyl)-N-ethylpropanamide?
The InChIKey is SWMFBCVSBYXFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2O/c1-3-10(5-4-9)7(11)6(2)8/h6H,3,5H2,1-2H3.
What are the key properties of 2-chloro-N-(cyanomethyl)-N-ethylpropanamide?
2-chloro-N-(cyanomethyl)-N-ethylpropanamide has a molecular weight of 174.63 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(cyanomethyl)-N-ethylpropanamide is sourced from PubChem (CID 131223053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).