5-nitro-2-(pyrimidine-5-carbonylamino)benzoic acid

C12H8N4O5 — CID 102921366

IUPAC5-nitro-2-(pyrimidine-5-carbonylamino)benzoic acid
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)c1cncnc1
InChIInChI=1S/C12H8N4O5/c17-11(7-4-13-6-14-5-7)15-10-2-1-8(16(20)21)3-9(10)12(18)19/h1-6H,(H,15,17)(H,18,19)
InChIKeyFAHHQVZSDFOSIZ-UHFFFAOYSA-N
MW288.22 g/mol
LogP1.34
Rot. Bonds4

About 5-nitro-2-(pyrimidine-5-carbonylamino)benzoic acid

5-nitro-2-(pyrimidine-5-carbonylamino)benzoic acid (PubChem CID 102921366) has the molecular formula C12H8N4O5 and a molecular weight of 288.22 g/mol. Its IUPAC name is 5-nitro-2-(pyrimidine-5-carbonylamino)benzoic acid.

Molecular Properties

Compound Name5-nitro-2-(pyrimidine-5-carbonylamino)benzoic acid
PubChem CID102921366
Molecular FormulaC12H8N4O5
Molecular Weight288.22 g/mol
Exact Mass288.05
IUPAC Name5-nitro-2-(pyrimidine-5-carbonylamino)benzoic acid
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)c1cncnc1
InChIInChI=1S/C12H8N4O5/c17-11(7-4-13-6-14-5-7)15-10-2-1-8(16(20)21)3-9(10)12(18)19/h1-6H,(H,15,17)(H,18,19)
InChIKeyFAHHQVZSDFOSIZ-UHFFFAOYSA-N
XLogP1.34
TPSA135.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 51.34
H-Bond Donors ≤ 52
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

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CID 4982404
2-[(2-chlorobenzoyl)amino]-5-nitrobenzoic acid
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CID 5121715
4-nitro-2-(pyridine-4-carbonylamino)benzoic acid
CID 63111000
2-(pyrimidine-5-carbonylamino)benzoic acid
CID 110466857
2-(2-methylpropanoylamino)-5-nitrobenzoic acid
CID 16770490
2-[(2-bromo-4-fluorobenzoyl)amino]-5-nitrobenzoic acid
CID 16771403
2-[(3-methylfuran-2-carbonyl)amino]-5-nitrobenzoic acid
CID 16775849
2-(cyclopentanecarbonylamino)-5-nitrobenzoic acid
CID 16771086
5-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 63110726
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid
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5-nitro-2-(piperidine-1-carbonylamino)benzoic acid
CID 79156697

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(pyrimidine-5-carbonylamino)benzoic acid?
The IUPAC name of 5-nitro-2-(pyrimidine-5-carbonylamino)benzoic acid (CID 102921366) is 5-nitro-2-(pyrimidine-5-carbonylamino)benzoic acid.
What is the SMILES notation for 5-nitro-2-(pyrimidine-5-carbonylamino)benzoic acid?
The canonical SMILES for 5-nitro-2-(pyrimidine-5-carbonylamino)benzoic acid is O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)c1cncnc1.
What is the InChIKey of 5-nitro-2-(pyrimidine-5-carbonylamino)benzoic acid?
The InChIKey is FAHHQVZSDFOSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O5/c17-11(7-4-13-6-14-5-7)15-10-2-1-8(16(20)21)3-9(10)12(18)19/h1-6H,(H,15,17)(H,18,19).
What are the key properties of 5-nitro-2-(pyrimidine-5-carbonylamino)benzoic acid?
5-nitro-2-(pyrimidine-5-carbonylamino)benzoic acid has a molecular weight of 288.22 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(pyrimidine-5-carbonylamino)benzoic acid is sourced from PubChem (CID 102921366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).