N-(4-chloro-3-oxobutyl)-N-propan-2-ylacetamide

C9H16ClNO2 — CID 104700826

IUPACN-(4-chloro-3-oxobutyl)-N-propan-2-ylacetamide
SMILESCC(=O)N(CCC(=O)CCl)C(C)C
InChIInChI=1S/C9H16ClNO2/c1-7(2)11(8(3)12)5-4-9(13)6-10/h7H,4-6H2,1-3H3
InChIKeyNVMSEOKQVOQCKP-UHFFFAOYSA-N
MW205.68 g/mol
LogP1.44
Rot. Bonds5

About N-(4-chloro-3-oxobutyl)-N-propan-2-ylacetamide

N-(4-chloro-3-oxobutyl)-N-propan-2-ylacetamide (PubChem CID 104700826) has the molecular formula C9H16ClNO2 and a molecular weight of 205.68 g/mol. Its IUPAC name is N-(4-chloro-3-oxobutyl)-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-(4-chloro-3-oxobutyl)-N-propan-2-ylacetamide
PubChem CID104700826
Molecular FormulaC9H16ClNO2
Molecular Weight205.68 g/mol
Exact Mass205.09
IUPAC NameN-(4-chloro-3-oxobutyl)-N-propan-2-ylacetamide
SMILESCC(=O)N(CCC(=O)CCl)C(C)C
InChIInChI=1S/C9H16ClNO2/c1-7(2)11(8(3)12)5-4-9(13)6-10/h7H,4-6H2,1-3H3
InChIKeyNVMSEOKQVOQCKP-UHFFFAOYSA-N
XLogP1.44
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.68
LogP ≤ 51.44
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 N-(4-chloro-3-oxobutyl)-N-propan-2-ylacetamide?
The IUPAC name of N-(4-chloro-3-oxobutyl)-N-propan-2-ylacetamide (CID 104700826) is N-(4-chloro-3-oxobutyl)-N-propan-2-ylacetamide.
What is the SMILES notation for N-(4-chloro-3-oxobutyl)-N-propan-2-ylacetamide?
The canonical SMILES for N-(4-chloro-3-oxobutyl)-N-propan-2-ylacetamide is CC(=O)N(CCC(=O)CCl)C(C)C.
What is the InChIKey of N-(4-chloro-3-oxobutyl)-N-propan-2-ylacetamide?
The InChIKey is NVMSEOKQVOQCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO2/c1-7(2)11(8(3)12)5-4-9(13)6-10/h7H,4-6H2,1-3H3.
What are the key properties of N-(4-chloro-3-oxobutyl)-N-propan-2-ylacetamide?
N-(4-chloro-3-oxobutyl)-N-propan-2-ylacetamide has a molecular weight of 205.68 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-oxobutyl)-N-propan-2-ylacetamide is sourced from PubChem (CID 104700826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).