3-chloro-N-propylpropanamide

C6H12ClNO — CID 4122953

IUPAC3-chloro-N-propylpropanamide
SMILESCCCNC(=O)CCCl
InChIInChI=1S/C6H12ClNO/c1-2-5-8-6(9)3-4-7/h2-5H2,1H3,(H,8,9)
InChIKeyBRFGDSCGJJURFB-UHFFFAOYSA-N
MW149.62 g/mol
LogP1.14
Rot. Bonds4

About 3-chloro-N-propylpropanamide

3-chloro-N-propylpropanamide (PubChem CID 4122953) has the molecular formula C6H12ClNO and a molecular weight of 149.62 g/mol. Its IUPAC name is 3-chloro-N-propylpropanamide.

Molecular Properties

Compound Name3-chloro-N-propylpropanamide
PubChem CID4122953
Molecular FormulaC6H12ClNO
Molecular Weight149.62 g/mol
Exact Mass149.06
IUPAC Name3-chloro-N-propylpropanamide
SMILESCCCNC(=O)CCCl
InChIInChI=1S/C6H12ClNO/c1-2-5-8-6(9)3-4-7/h2-5H2,1H3,(H,8,9)
InChIKeyBRFGDSCGJJURFB-UHFFFAOYSA-N
XLogP1.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.62
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-chloro-N-propylpropanamide?
The IUPAC name of 3-chloro-N-propylpropanamide (CID 4122953) is 3-chloro-N-propylpropanamide.
What is the SMILES notation for 3-chloro-N-propylpropanamide?
The canonical SMILES for 3-chloro-N-propylpropanamide is CCCNC(=O)CCCl.
What is the InChIKey of 3-chloro-N-propylpropanamide?
The InChIKey is BRFGDSCGJJURFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClNO/c1-2-5-8-6(9)3-4-7/h2-5H2,1H3,(H,8,9).
What are the key properties of 3-chloro-N-propylpropanamide?
3-chloro-N-propylpropanamide has a molecular weight of 149.62 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-propylpropanamide is sourced from PubChem (CID 4122953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).