2-chloro-N-(2-cyanopropan-2-yl)-N-cyclopropylacetamide

C9H13ClN2O — CID 4961896

IUPAC2-chloro-N-(2-cyanopropan-2-yl)-N-cyclopropylacetamide
SMILESCC(C)(C#N)N(C(=O)CCl)C1CC1
InChIInChI=1S/C9H13ClN2O/c1-9(2,6-11)12(7-3-4-7)8(13)5-10/h7H,3-5H2,1-2H3
InChIKeyKZGMITNDXJAVHH-UHFFFAOYSA-N
MW200.67 g/mol
LogP1.52
Rot. Bonds3

About 2-chloro-N-(2-cyanopropan-2-yl)-N-cyclopropylacetamide

2-chloro-N-(2-cyanopropan-2-yl)-N-cyclopropylacetamide (PubChem CID 4961896) has the molecular formula C9H13ClN2O and a molecular weight of 200.67 g/mol. Its IUPAC name is 2-chloro-N-(2-cyanopropan-2-yl)-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-chloro-N-(2-cyanopropan-2-yl)-N-cyclopropylacetamide
PubChem CID4961896
Molecular FormulaC9H13ClN2O
Molecular Weight200.67 g/mol
Exact Mass200.07
IUPAC Name2-chloro-N-(2-cyanopropan-2-yl)-N-cyclopropylacetamide
SMILESCC(C)(C#N)N(C(=O)CCl)C1CC1
InChIInChI=1S/C9H13ClN2O/c1-9(2,6-11)12(7-3-4-7)8(13)5-10/h7H,3-5H2,1-2H3
InChIKeyKZGMITNDXJAVHH-UHFFFAOYSA-N
XLogP1.52
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.67
LogP ≤ 51.52
H-Bond Donors ≤ 50
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-(2-cyanopropan-2-yl)-N-cyclopropylacetamide?
The IUPAC name of 2-chloro-N-(2-cyanopropan-2-yl)-N-cyclopropylacetamide (CID 4961896) is 2-chloro-N-(2-cyanopropan-2-yl)-N-cyclopropylacetamide.
What is the SMILES notation for 2-chloro-N-(2-cyanopropan-2-yl)-N-cyclopropylacetamide?
The canonical SMILES for 2-chloro-N-(2-cyanopropan-2-yl)-N-cyclopropylacetamide is CC(C)(C#N)N(C(=O)CCl)C1CC1.
What is the InChIKey of 2-chloro-N-(2-cyanopropan-2-yl)-N-cyclopropylacetamide?
The InChIKey is KZGMITNDXJAVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O/c1-9(2,6-11)12(7-3-4-7)8(13)5-10/h7H,3-5H2,1-2H3.
What are the key properties of 2-chloro-N-(2-cyanopropan-2-yl)-N-cyclopropylacetamide?
2-chloro-N-(2-cyanopropan-2-yl)-N-cyclopropylacetamide has a molecular weight of 200.67 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-cyanopropan-2-yl)-N-cyclopropylacetamide is sourced from PubChem (CID 4961896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).