3-(4-aminobutyl)-6-chloro-1H-quinolin-2-one

C13H15ClN2O — CID 84634074

IUPAC3-(4-aminobutyl)-6-chloro-1H-quinolin-2-one
SMILESNCCCCc1cc2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C13H15ClN2O/c14-11-4-5-12-10(8-11)7-9(13(17)16-12)3-1-2-6-15/h4-5,7-8H,1-3,6,15H2,(H,16,17)
InChIKeyCFZMMHQMOJHTAK-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.46
Rot. Bonds4

About 3-(4-aminobutyl)-6-chloro-1H-quinolin-2-one

3-(4-aminobutyl)-6-chloro-1H-quinolin-2-one (PubChem CID 84634074) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 3-(4-aminobutyl)-6-chloro-1H-quinolin-2-one.

Molecular Properties

Compound Name3-(4-aminobutyl)-6-chloro-1H-quinolin-2-one
PubChem CID84634074
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name3-(4-aminobutyl)-6-chloro-1H-quinolin-2-one
SMILESNCCCCc1cc2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C13H15ClN2O/c14-11-4-5-12-10(8-11)7-9(13(17)16-12)3-1-2-6-15/h4-5,7-8H,1-3,6,15H2,(H,16,17)
InChIKeyCFZMMHQMOJHTAK-UHFFFAOYSA-N
XLogP2.46
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutyl)-6-chloro-1H-quinolin-2-one?
The IUPAC name of 3-(4-aminobutyl)-6-chloro-1H-quinolin-2-one (CID 84634074) is 3-(4-aminobutyl)-6-chloro-1H-quinolin-2-one.
What is the SMILES notation for 3-(4-aminobutyl)-6-chloro-1H-quinolin-2-one?
The canonical SMILES for 3-(4-aminobutyl)-6-chloro-1H-quinolin-2-one is NCCCCc1cc2cc(Cl)ccc2[nH]c1=O.
What is the InChIKey of 3-(4-aminobutyl)-6-chloro-1H-quinolin-2-one?
The InChIKey is CFZMMHQMOJHTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c14-11-4-5-12-10(8-11)7-9(13(17)16-12)3-1-2-6-15/h4-5,7-8H,1-3,6,15H2,(H,16,17).
What are the key properties of 3-(4-aminobutyl)-6-chloro-1H-quinolin-2-one?
3-(4-aminobutyl)-6-chloro-1H-quinolin-2-one has a molecular weight of 250.73 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutyl)-6-chloro-1H-quinolin-2-one is sourced from PubChem (CID 84634074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).