3-[(4-nitrophenyl)carbamoylamino]quinoxaline-2-carboxylic acid

C16H11N5O5 — CID 22503786

IUPAC3-[(4-nitrophenyl)carbamoylamino]quinoxaline-2-carboxylic acid
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1nc2ccccc2nc1C(=O)O
InChIInChI=1S/C16H11N5O5/c22-15(23)13-14(19-12-4-2-1-3-11(12)18-13)20-16(24)17-9-5-7-10(8-6-9)21(25)26/h1-8H,(H,22,23)(H2,17,19,20,24)
InChIKeyYVYOSELOCCHVAK-UHFFFAOYSA-N
MW353.29 g/mol
LogP2.88
Rot. Bonds4

About 3-[(4-nitrophenyl)carbamoylamino]quinoxaline-2-carboxylic acid

3-[(4-nitrophenyl)carbamoylamino]quinoxaline-2-carboxylic acid (PubChem CID 22503786) has the molecular formula C16H11N5O5 and a molecular weight of 353.29 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)carbamoylamino]quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-nitrophenyl)carbamoylamino]quinoxaline-2-carboxylic acid
PubChem CID22503786
Molecular FormulaC16H11N5O5
Molecular Weight353.29 g/mol
Exact Mass353.08
IUPAC Name3-[(4-nitrophenyl)carbamoylamino]quinoxaline-2-carboxylic acid
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1nc2ccccc2nc1C(=O)O
InChIInChI=1S/C16H11N5O5/c22-15(23)13-14(19-12-4-2-1-3-11(12)18-13)20-16(24)17-9-5-7-10(8-6-9)21(25)26/h1-8H,(H,22,23)(H2,17,19,20,24)
InChIKeyYVYOSELOCCHVAK-UHFFFAOYSA-N
XLogP2.88
TPSA147.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 52.88
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

1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea
CID 3126804
5-[(4-nitrophenyl)carbamoylamino]thiadiazole-4-carboxylic acid
CID 3276295
1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]acridin-3-yl]urea
CID 22503858
1-(2,3-dimethylquinoxalin-6-yl)-3-(4-nitrophenyl)urea
CID 108885515
1-(4-nitrophenyl)-3-(3,4,5,6-tetramethyl-2-pyridinyl)urea
CID 157090092
1-naphthalen-1-yl-3-(4-nitrophenyl)urea
CID 5086557
1-(4-nitrophenyl)-3-(2-sulfanylphenyl)urea
CID 108886342
1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-(4-nitrophenyl)urea
CID 67062216
1-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(4-nitrophenyl)urea
CID 104620513
1-(4-nitrophenyl)-3-(4-phenylmethoxyphenyl)urea
CID 2956271
1-(4-cyanophenyl)-3-(4-nitrophenyl)urea
CID 43386590
2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanoic acid
CID 61263044

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)carbamoylamino]quinoxaline-2-carboxylic acid?
The IUPAC name of 3-[(4-nitrophenyl)carbamoylamino]quinoxaline-2-carboxylic acid (CID 22503786) is 3-[(4-nitrophenyl)carbamoylamino]quinoxaline-2-carboxylic acid.
What is the SMILES notation for 3-[(4-nitrophenyl)carbamoylamino]quinoxaline-2-carboxylic acid?
The canonical SMILES for 3-[(4-nitrophenyl)carbamoylamino]quinoxaline-2-carboxylic acid is O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1nc2ccccc2nc1C(=O)O.
What is the InChIKey of 3-[(4-nitrophenyl)carbamoylamino]quinoxaline-2-carboxylic acid?
The InChIKey is YVYOSELOCCHVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O5/c22-15(23)13-14(19-12-4-2-1-3-11(12)18-13)20-16(24)17-9-5-7-10(8-6-9)21(25)26/h1-8H,(H,22,23)(H2,17,19,20,24).
What are the key properties of 3-[(4-nitrophenyl)carbamoylamino]quinoxaline-2-carboxylic acid?
3-[(4-nitrophenyl)carbamoylamino]quinoxaline-2-carboxylic acid has a molecular weight of 353.29 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)carbamoylamino]quinoxaline-2-carboxylic acid is sourced from PubChem (CID 22503786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).