5-hydroxy-2-[2-[(3-nitrobenzoyl)amino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid

C18H12N4O7 — CID 135434268

IUPAC5-hydroxy-2-[2-[(3-nitrobenzoyl)amino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESO=C(Nc1ccccc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H12N4O7/c23-14-13(18(26)27)20-15(21-17(14)25)11-6-1-2-7-12(11)19-16(24)9-4-3-5-10(8-9)22(28)29/h1-8,23H,(H,19,24)(H,26,27)(H,20,21,25)
InChIKeyZDOGJPOCNASHGR-UHFFFAOYSA-N
MW396.32 g/mol
LogP2.00
Rot. Bonds5

About 5-hydroxy-2-[2-[(3-nitrobenzoyl)amino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid

5-hydroxy-2-[2-[(3-nitrobenzoyl)amino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 135434268) has the molecular formula C18H12N4O7 and a molecular weight of 396.32 g/mol. Its IUPAC name is 5-hydroxy-2-[2-[(3-nitrobenzoyl)amino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-2-[2-[(3-nitrobenzoyl)amino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID135434268
Molecular FormulaC18H12N4O7
Molecular Weight396.32 g/mol
Exact Mass396.07
IUPAC Name5-hydroxy-2-[2-[(3-nitrobenzoyl)amino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESO=C(Nc1ccccc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H12N4O7/c23-14-13(18(26)27)20-15(21-17(14)25)11-6-1-2-7-12(11)19-16(24)9-4-3-5-10(8-9)22(28)29/h1-8,23H,(H,19,24)(H,26,27)(H,20,21,25)
InChIKeyZDOGJPOCNASHGR-UHFFFAOYSA-N
XLogP2.00
TPSA175.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
4-nitro-N-[2-(4-oxo-3H-quinazolin-2-yl)phenyl]benzamide
CID 136739934
5-hydroxy-6-oxo-2-[2-(phenylcarbamoylamino)phenyl]-1H-pyrimidine-4-carboxylic acid
CID 135434234
3-nitro-N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)phenyl]benzamide
CID 122282732
3-nitro-N-[3-[(3-nitrobenzoyl)amino]naphthalen-2-yl]benzamide
CID 4301788
N-(2-acetamidophenyl)-3-nitrobenzamide
CID 3509024
2-[(3-nitrobenzoyl)amino]-N-pyridin-4-ylbenzamide
CID 1313628
1-hydroxy-8-[(3-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 23348426
2-[(3-nitrobenzoyl)amino]-N-propan-2-ylbenzamide
CID 4945339
5-hydroxy-2-[2-[(4-methylphenyl)sulfonylamino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434247
2-[2-[(4-bromophenyl)sulfonylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434224
N-(1H-indol-4-yl)-3-nitrobenzamide
CID 57067531

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[2-[(3-nitrobenzoyl)amino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 5-hydroxy-2-[2-[(3-nitrobenzoyl)amino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 135434268) is 5-hydroxy-2-[2-[(3-nitrobenzoyl)amino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-hydroxy-2-[2-[(3-nitrobenzoyl)amino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-hydroxy-2-[2-[(3-nitrobenzoyl)amino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid is O=C(Nc1ccccc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-hydroxy-2-[2-[(3-nitrobenzoyl)amino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is ZDOGJPOCNASHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O7/c23-14-13(18(26)27)20-15(21-17(14)25)11-6-1-2-7-12(11)19-16(24)9-4-3-5-10(8-9)22(28)29/h1-8,23H,(H,19,24)(H,26,27)(H,20,21,25).
What are the key properties of 5-hydroxy-2-[2-[(3-nitrobenzoyl)amino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
5-hydroxy-2-[2-[(3-nitrobenzoyl)amino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 396.32 g/mol, XLogP of 2.00, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[2-[(3-nitrobenzoyl)amino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135434268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).