6-(3-aminobutylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one

C13H18N4O3 — CID 63251145

IUPAC6-(3-aminobutylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
SMILESCC(N)CCNc1cc2c(cc1[N+](=O)[O-])NC(=O)CC2
InChIInChI=1S/C13H18N4O3/c1-8(14)4-5-15-11-6-9-2-3-13(18)16-10(9)7-12(11)17(19)20/h6-8,15H,2-5,14H2,1H3,(H,16,18)
InChIKeyUHVAKPLZKCURIP-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.63
Rot. Bonds5

About 6-(3-aminobutylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one

6-(3-aminobutylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 63251145) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 6-(3-aminobutylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-(3-aminobutylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
PubChem CID63251145
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name6-(3-aminobutylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
SMILESCC(N)CCNc1cc2c(cc1[N+](=O)[O-])NC(=O)CC2
InChIInChI=1S/C13H18N4O3/c1-8(14)4-5-15-11-6-9-2-3-13(18)16-10(9)7-12(11)17(19)20/h6-8,15H,2-5,14H2,1H3,(H,16,18)
InChIKeyUHVAKPLZKCURIP-UHFFFAOYSA-N
XLogP1.63
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(3-hydroxybutylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 64910637
7-(3-methylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115585332
6-(2-hydroxyethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 43382886
6-(ethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 43449821
6-[2-(dimethylamino)propylamino]-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 61043811
6-(4-hydroxybutan-2-ylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 83186941
6-(2,2-dimethoxyethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 107390082
4-[(7-nitro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanoic acid
CID 43449751
7-nitro-6-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-quinolin-2-one
CID 43449837
6-(cyclopropylmethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 43449824
7-(hexylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115585335
7-(4-methylsulfanylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115637374

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminobutylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-(3-aminobutylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one (CID 63251145) is 6-(3-aminobutylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-(3-aminobutylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-(3-aminobutylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one is CC(N)CCNc1cc2c(cc1[N+](=O)[O-])NC(=O)CC2.
What is the InChIKey of 6-(3-aminobutylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is UHVAKPLZKCURIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-8(14)4-5-15-11-6-9-2-3-13(18)16-10(9)7-12(11)17(19)20/h6-8,15H,2-5,14H2,1H3,(H,16,18).
What are the key properties of 6-(3-aminobutylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one?
6-(3-aminobutylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 278.31 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminobutylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 63251145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).