6-amino-8-(3-chloropropyl)-1H-quinolin-2-one

C12H13ClN2O — CID 118872250

IUPAC6-amino-8-(3-chloropropyl)-1H-quinolin-2-one
SMILESNc1cc(CCCCl)c2[nH]c(=O)ccc2c1
InChIInChI=1S/C12H13ClN2O/c13-5-1-2-8-6-10(14)7-9-3-4-11(16)15-12(8)9/h3-4,6-7H,1-2,5,14H2,(H,15,16)
InChIKeyAKXBDMUMRVBUCH-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.28
Rot. Bonds3

About 6-amino-8-(3-chloropropyl)-1H-quinolin-2-one

6-amino-8-(3-chloropropyl)-1H-quinolin-2-one (PubChem CID 118872250) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 6-amino-8-(3-chloropropyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name6-amino-8-(3-chloropropyl)-1H-quinolin-2-one
PubChem CID118872250
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name6-amino-8-(3-chloropropyl)-1H-quinolin-2-one
SMILESNc1cc(CCCCl)c2[nH]c(=O)ccc2c1
InChIInChI=1S/C12H13ClN2O/c13-5-1-2-8-6-10(14)7-9-3-4-11(16)15-12(8)9/h3-4,6-7H,1-2,5,14H2,(H,15,16)
InChIKeyAKXBDMUMRVBUCH-UHFFFAOYSA-N
XLogP2.28
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-8-(3-chloropropyl)-1H-quinolin-2-one?
The IUPAC name of 6-amino-8-(3-chloropropyl)-1H-quinolin-2-one (CID 118872250) is 6-amino-8-(3-chloropropyl)-1H-quinolin-2-one.
What is the SMILES notation for 6-amino-8-(3-chloropropyl)-1H-quinolin-2-one?
The canonical SMILES for 6-amino-8-(3-chloropropyl)-1H-quinolin-2-one is Nc1cc(CCCCl)c2[nH]c(=O)ccc2c1.
What is the InChIKey of 6-amino-8-(3-chloropropyl)-1H-quinolin-2-one?
The InChIKey is AKXBDMUMRVBUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c13-5-1-2-8-6-10(14)7-9-3-4-11(16)15-12(8)9/h3-4,6-7H,1-2,5,14H2,(H,15,16).
What are the key properties of 6-amino-8-(3-chloropropyl)-1H-quinolin-2-one?
6-amino-8-(3-chloropropyl)-1H-quinolin-2-one has a molecular weight of 236.70 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-(3-chloropropyl)-1H-quinolin-2-one is sourced from PubChem (CID 118872250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).