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

C6H9ClN2O — CID 62094264

IUPAC2-chloro-N-(1-cyanopropan-2-yl)acetamide
SMILESCC(CC#N)NC(=O)CCl
InChIInChI=1S/C6H9ClN2O/c1-5(2-3-8)9-6(10)4-7/h5H,2,4H2,1H3,(H,9,10)
InChIKeyYMKJBBCQUHSGKX-UHFFFAOYSA-N
MW160.60 g/mol
LogP0.64
Rot. Bonds3

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

2-chloro-N-(1-cyanopropan-2-yl)acetamide (PubChem CID 62094264) has the molecular formula C6H9ClN2O and a molecular weight of 160.60 g/mol. Its IUPAC name is 2-chloro-N-(1-cyanopropan-2-yl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(1-cyanopropan-2-yl)acetamide
PubChem CID62094264
Molecular FormulaC6H9ClN2O
Molecular Weight160.60 g/mol
Exact Mass160.04
IUPAC Name2-chloro-N-(1-cyanopropan-2-yl)acetamide
SMILESCC(CC#N)NC(=O)CCl
InChIInChI=1S/C6H9ClN2O/c1-5(2-3-8)9-6(10)4-7/h5H,2,4H2,1H3,(H,9,10)
InChIKeyYMKJBBCQUHSGKX-UHFFFAOYSA-N
XLogP0.64
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.60
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-cyanopropan-2-yl)acetamide?
The IUPAC name of 2-chloro-N-(1-cyanopropan-2-yl)acetamide (CID 62094264) is 2-chloro-N-(1-cyanopropan-2-yl)acetamide.
What is the SMILES notation for 2-chloro-N-(1-cyanopropan-2-yl)acetamide?
The canonical SMILES for 2-chloro-N-(1-cyanopropan-2-yl)acetamide is CC(CC#N)NC(=O)CCl.
What is the InChIKey of 2-chloro-N-(1-cyanopropan-2-yl)acetamide?
The InChIKey is YMKJBBCQUHSGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2O/c1-5(2-3-8)9-6(10)4-7/h5H,2,4H2,1H3,(H,9,10).
What are the key properties of 2-chloro-N-(1-cyanopropan-2-yl)acetamide?
2-chloro-N-(1-cyanopropan-2-yl)acetamide has a molecular weight of 160.60 g/mol, XLogP of 0.64, 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)acetamide is sourced from PubChem (CID 62094264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).