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

C7H11ClN2O — CID 62094266

IUPAC2-chloro-N-(1-cyanopropan-2-yl)propanamide
SMILESCC(CC#N)NC(=O)C(C)Cl
InChIInChI=1S/C7H11ClN2O/c1-5(3-4-9)10-7(11)6(2)8/h5-6H,3H2,1-2H3,(H,10,11)
InChIKeyUTWHOVWRFYDCGV-UHFFFAOYSA-N
MW174.63 g/mol
LogP1.03
Rot. Bonds3

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

2-chloro-N-(1-cyanopropan-2-yl)propanamide (PubChem CID 62094266) has the molecular formula C7H11ClN2O and a molecular weight of 174.63 g/mol. Its IUPAC name is 2-chloro-N-(1-cyanopropan-2-yl)propanamide.

Molecular Properties

Compound Name2-chloro-N-(1-cyanopropan-2-yl)propanamide
PubChem CID62094266
Molecular FormulaC7H11ClN2O
Molecular Weight174.63 g/mol
Exact Mass174.06
IUPAC Name2-chloro-N-(1-cyanopropan-2-yl)propanamide
SMILESCC(CC#N)NC(=O)C(C)Cl
InChIInChI=1S/C7H11ClN2O/c1-5(3-4-9)10-7(11)6(2)8/h5-6H,3H2,1-2H3,(H,10,11)
InChIKeyUTWHOVWRFYDCGV-UHFFFAOYSA-N
XLogP1.03
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-N-(2-cyanoethyl)acetamide
CID 87296
2-chloro-N-(1-methylethyl)acetamide
CID 76171
2-chloro-N-(propan-2-yl)propanamide
CID 4961779
2-Chloro-N-ethylpropionamide
CID 105620
N-(butan-2-yl)-2-chloroacetamide
CID 3138632
2-chloro-N-cyclopropylpropanamide
CID 4520013
2-Chloro-N-(1-methylpropyl)propanamide
CID 14711532
2-chloro-N-propylpropanamide
CID 25220607
2-chloro-N-(1-cyanobutan-2-yl)-2-fluoroacetamide
CID 166334688
2-chloro-N-(1-cyanobutyl)-2-fluoroacetamide
CID 166334719
N-[(2S)-butan-2-yl]-2-chloroacetamide
CID 2304119
N-[(2R)-butan-2-yl]-2-chloroacetamide
CID 2304120

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-cyanopropan-2-yl)propanamide?
The IUPAC name of 2-chloro-N-(1-cyanopropan-2-yl)propanamide (CID 62094266) is 2-chloro-N-(1-cyanopropan-2-yl)propanamide.
What is the SMILES notation for 2-chloro-N-(1-cyanopropan-2-yl)propanamide?
The canonical SMILES for 2-chloro-N-(1-cyanopropan-2-yl)propanamide is CC(CC#N)NC(=O)C(C)Cl.
What is the InChIKey of 2-chloro-N-(1-cyanopropan-2-yl)propanamide?
The InChIKey is UTWHOVWRFYDCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2O/c1-5(3-4-9)10-7(11)6(2)8/h5-6H,3H2,1-2H3,(H,10,11).
What are the key properties of 2-chloro-N-(1-cyanopropan-2-yl)propanamide?
2-chloro-N-(1-cyanopropan-2-yl)propanamide has a molecular weight of 174.63 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-cyanopropan-2-yl)propanamide is sourced from PubChem (CID 62094266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).