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

C13H17N3O4 — CID 83186941

IUPAC6-(4-hydroxybutan-2-ylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
SMILESCC(CCO)Nc1cc2c(cc1[N+](=O)[O-])NC(=O)CC2
InChIInChI=1S/C13H17N3O4/c1-8(4-5-17)14-11-6-9-2-3-13(18)15-10(9)7-12(11)16(19)20/h6-8,14,17H,2-5H2,1H3,(H,15,18)
InChIKeyBCUDVIIHOOVTTN-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.66
Rot. Bonds5

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

6-(4-hydroxybutan-2-ylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 83186941) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 6-(4-hydroxybutan-2-ylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-(4-hydroxybutan-2-ylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
PubChem CID83186941
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name6-(4-hydroxybutan-2-ylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
SMILESCC(CCO)Nc1cc2c(cc1[N+](=O)[O-])NC(=O)CC2
InChIInChI=1S/C13H17N3O4/c1-8(4-5-17)14-11-6-9-2-3-13(18)15-10(9)7-12(11)16(19)20/h6-8,14,17H,2-5H2,1H3,(H,15,18)
InChIKeyBCUDVIIHOOVTTN-UHFFFAOYSA-N
XLogP1.66
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.66
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-(2-hydroxyethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 43382886
6-(3-hydroxybutylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 64910637
6-(3-aminobutylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 63251145
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
(2S)-4-methyl-2-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pentanoic acid
CID 120964539
7-(but-3-en-2-ylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115691982
7-(3-methylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115585332
6-(2,2-dimethoxyethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 107390082
6-[(2,2-difluoro-3-hydroxypropyl)amino]-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 106172099
6-(cyclopropylmethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 43449824
7-nitro-6-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-quinolin-2-one
CID 43449837

Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxybutan-2-ylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-(4-hydroxybutan-2-ylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one (CID 83186941) is 6-(4-hydroxybutan-2-ylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-(4-hydroxybutan-2-ylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-(4-hydroxybutan-2-ylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one is CC(CCO)Nc1cc2c(cc1[N+](=O)[O-])NC(=O)CC2.
What is the InChIKey of 6-(4-hydroxybutan-2-ylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is BCUDVIIHOOVTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8(4-5-17)14-11-6-9-2-3-13(18)15-10(9)7-12(11)16(19)20/h6-8,14,17H,2-5H2,1H3,(H,15,18).
What are the key properties of 6-(4-hydroxybutan-2-ylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one?
6-(4-hydroxybutan-2-ylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 279.30 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxybutan-2-ylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 83186941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).