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

C13H15N3O5 — CID 122059567

IUPAC3-[methyl-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]propanoic acid
SMILESCN(CCC(=O)O)c1cc2c(cc1[N+](=O)[O-])CCC(=O)N2
InChIInChI=1S/C13H15N3O5/c1-15(5-4-13(18)19)10-7-9-8(2-3-12(17)14-9)6-11(10)16(20)21/h6-7H,2-5H2,1H3,(H,14,17)(H,18,19)
InChIKeyXPZWNPQKCMPTPZ-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.39
Rot. Bonds5

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

3-[methyl-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]propanoic acid (PubChem CID 122059567) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is 3-[methyl-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]propanoic acid
PubChem CID122059567
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name3-[methyl-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]propanoic acid
SMILESCN(CCC(=O)O)c1cc2c(cc1[N+](=O)[O-])CCC(=O)N2
InChIInChI=1S/C13H15N3O5/c1-15(5-4-13(18)19)10-7-9-8(2-3-12(17)14-9)6-11(10)16(20)21/h6-7H,2-5H2,1H3,(H,14,17)(H,18,19)
InChIKeyXPZWNPQKCMPTPZ-UHFFFAOYSA-N
XLogP1.39
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.39
H-Bond Donors ≤ 52
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

7-[methyl(1-methylsulfanylpropan-2-yl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 133311956
6-[3-aminopropyl(methyl)amino]-5-nitro-1,3-dihydroindol-2-one
CID 115319432
4-[(7-nitro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanoic acid
CID 43449751
7-methyl-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 66881586
2-[ethyl-[3-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]cyclobutyl]amino]acetic acid
CID 122062108
7-[(2-hydroxy-2-methylpropyl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115618366
ethyl 3-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)propanoate
CID 2749821
(2S)-4-methyl-2-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pentanoic acid
CID 120964539
3-(4-fluoro-N-methyl-2-nitroanilino)propanoic acid
CID 60986759
3-(4-iodo-N-methyl-2-nitroanilino)propanoic acid
CID 66066231
4-[methyl-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanoic acid
CID 115218529
3-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
CID 60987310

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]propanoic acid?
The IUPAC name of 3-[methyl-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]propanoic acid (CID 122059567) is 3-[methyl-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]propanoic acid.
What is the SMILES notation for 3-[methyl-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]propanoic acid?
The canonical SMILES for 3-[methyl-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]propanoic acid is CN(CCC(=O)O)c1cc2c(cc1[N+](=O)[O-])CCC(=O)N2.
What is the InChIKey of 3-[methyl-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]propanoic acid?
The InChIKey is XPZWNPQKCMPTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c1-15(5-4-13(18)19)10-7-9-8(2-3-12(17)14-9)6-11(10)16(20)21/h6-7H,2-5H2,1H3,(H,14,17)(H,18,19).
What are the key properties of 3-[methyl-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]propanoic acid?
3-[methyl-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]propanoic acid has a molecular weight of 293.28 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]propanoic acid is sourced from PubChem (CID 122059567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).