2-[(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]-2-(oxan-3-yl)acetic acid

C17H17N3O7 — CID 120547522

IUPAC2-[(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]-2-(oxan-3-yl)acetic acid
SMILESO=C(NC(C(=O)O)C1CCCOC1)c1cc(=O)[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C17H17N3O7/c21-14-7-12(11-6-10(20(25)26)3-4-13(11)18-14)16(22)19-15(17(23)24)9-2-1-5-27-8-9/h3-4,6-7,9,15H,1-2,5,8H2,(H,18,21)(H,19,22)(H,23,24)
InChIKeyDHNTXQGSBOLNGN-UHFFFAOYSA-N
MW375.34 g/mol
LogP1.05
Rot. Bonds5

About 2-[(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]-2-(oxan-3-yl)acetic acid

2-[(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]-2-(oxan-3-yl)acetic acid (PubChem CID 120547522) has the molecular formula C17H17N3O7 and a molecular weight of 375.34 g/mol. Its IUPAC name is 2-[(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-[(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]-2-(oxan-3-yl)acetic acid
PubChem CID120547522
Molecular FormulaC17H17N3O7
Molecular Weight375.34 g/mol
Exact Mass375.11
IUPAC Name2-[(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]-2-(oxan-3-yl)acetic acid
SMILESO=C(NC(C(=O)O)C1CCCOC1)c1cc(=O)[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C17H17N3O7/c21-14-7-12(11-6-10(20(25)26)3-4-13(11)18-14)16(22)19-15(17(23)24)9-2-1-5-27-8-9/h3-4,6-7,9,15H,1-2,5,8H2,(H,18,21)(H,19,22)(H,23,24)
InChIKeyDHNTXQGSBOLNGN-UHFFFAOYSA-N
XLogP1.05
TPSA151.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-(oxan-3-yl)-2-[(2-oxo-1H-quinoline-4-carbonyl)amino]acetic acid
CID 120547561
2-[[2-(5-nitro-1H-indol-3-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548633
2-[cyclopropyl-(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]propanoic acid
CID 119203411
N-ethyl-6-nitro-2-oxo-N-[[(3R)-oxolan-3-yl]methyl]-1H-quinoline-4-carboxamide
CID 95619761
5-[(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]pentanoic acid
CID 119235210
2-[(5-chloro-2-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120690229
(2R)-2-[[2-(2-methylpropyl)-6-oxo-1H-pyridine-4-carbonyl]amino]-2-[(3S)-oxan-3-yl]acetic acid
CID 129468313
(2R)-1-(6-nitro-2-oxo-1H-quinoline-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 119371445
2-cyclopropyl-2-[(2-fluoro-5-nitrobenzoyl)amino]acetic acid
CID 62694999
4-[3-(methylamino)piperidine-1-carbonyl]-6-nitro-1H-quinolin-2-one;hydrochloride
CID 119492199
2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-(oxan-3-yl)acetic acid
CID 120548221
2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120549071

Frequently Asked Questions

What is the IUPAC name of 2-[(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-[(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]-2-(oxan-3-yl)acetic acid (CID 120547522) is 2-[(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-[(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-[(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]-2-(oxan-3-yl)acetic acid is O=C(NC(C(=O)O)C1CCCOC1)c1cc(=O)[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-[(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]-2-(oxan-3-yl)acetic acid?
The InChIKey is DHNTXQGSBOLNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O7/c21-14-7-12(11-6-10(20(25)26)3-4-13(11)18-14)16(22)19-15(17(23)24)9-2-1-5-27-8-9/h3-4,6-7,9,15H,1-2,5,8H2,(H,18,21)(H,19,22)(H,23,24).
What are the key properties of 2-[(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]-2-(oxan-3-yl)acetic acid?
2-[(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]-2-(oxan-3-yl)acetic acid has a molecular weight of 375.34 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120547522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).