4-[(7-nitro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanoic acid

C13H15N3O5 — CID 43449751

IUPAC4-[(7-nitro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanoic acid
SMILESO=C(O)CCCNc1cc2c(cc1[N+](=O)[O-])NC(=O)CC2
InChIInChI=1S/C13H15N3O5/c17-12-4-3-8-6-10(14-5-1-2-13(18)19)11(16(20)21)7-9(8)15-12/h6-7,14H,1-5H2,(H,15,17)(H,18,19)
InChIKeyNKMYTAJZNMRGHK-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.76
Rot. Bonds6

About 4-[(7-nitro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanoic acid

4-[(7-nitro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanoic acid (PubChem CID 43449751) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is 4-[(7-nitro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(7-nitro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanoic acid
PubChem CID43449751
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name4-[(7-nitro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanoic acid
SMILESO=C(O)CCCNc1cc2c(cc1[N+](=O)[O-])NC(=O)CC2
InChIInChI=1S/C13H15N3O5/c17-12-4-3-8-6-10(14-5-1-2-13(18)19)11(16(20)21)7-9(8)15-12/h6-7,14H,1-5H2,(H,15,17)(H,18,19)
InChIKeyNKMYTAJZNMRGHK-UHFFFAOYSA-N
XLogP1.76
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(7-nitro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanoic acid with MolForge

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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-(ethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 43449821
7-(hexylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115585335
6-(3-aminobutylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 63251145
7-(4-methylsulfanylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115637374
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
6-[(2,2-difluoro-3-hydroxypropyl)amino]-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 106172099
7-(3-methylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115585332
3-[methyl-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]propanoic acid
CID 122059567
6-[2-(dimethylamino)propylamino]-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 61043811

Frequently Asked Questions

What is the IUPAC name of 4-[(7-nitro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanoic acid?
The IUPAC name of 4-[(7-nitro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanoic acid (CID 43449751) is 4-[(7-nitro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(7-nitro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanoic acid?
The canonical SMILES for 4-[(7-nitro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanoic acid is O=C(O)CCCNc1cc2c(cc1[N+](=O)[O-])NC(=O)CC2.
What is the InChIKey of 4-[(7-nitro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanoic acid?
The InChIKey is NKMYTAJZNMRGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c17-12-4-3-8-6-10(14-5-1-2-13(18)19)11(16(20)21)7-9(8)15-12/h6-7,14H,1-5H2,(H,15,17)(H,18,19).
What are the key properties of 4-[(7-nitro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanoic acid?
4-[(7-nitro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanoic acid has a molecular weight of 293.28 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-nitro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanoic acid is sourced from PubChem (CID 43449751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).