5-acetyl-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid

C13H9N3O5 — CID 82170334

IUPAC5-acetyl-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid
SMILESCC(=O)c1cnc(-c2cccc([N+](=O)[O-])c2)nc1C(=O)O
InChIInChI=1S/C13H9N3O5/c1-7(17)10-6-14-12(15-11(10)13(18)19)8-3-2-4-9(5-8)16(20)21/h2-6H,1H3,(H,18,19)
InChIKeyPYMKEMUXUUOPSQ-UHFFFAOYSA-N
MW287.23 g/mol
LogP1.95
Rot. Bonds4

About 5-acetyl-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid

5-acetyl-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid (PubChem CID 82170334) has the molecular formula C13H9N3O5 and a molecular weight of 287.23 g/mol. Its IUPAC name is 5-acetyl-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid
PubChem CID82170334
Molecular FormulaC13H9N3O5
Molecular Weight287.23 g/mol
Exact Mass287.05
IUPAC Name5-acetyl-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid
SMILESCC(=O)c1cnc(-c2cccc([N+](=O)[O-])c2)nc1C(=O)O
InChIInChI=1S/C13H9N3O5/c1-7(17)10-6-14-12(15-11(10)13(18)19)8-3-2-4-9(5-8)16(20)21/h2-6H,1H3,(H,18,19)
InChIKeyPYMKEMUXUUOPSQ-UHFFFAOYSA-N
XLogP1.95
TPSA123.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 51.95
H-Bond Donors ≤ 51
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

4-(3-nitrobenzoyl)-2-phenylpyrimidine-5-carboxylic acid
CID 10450464
5-methyl-2-(3-nitrophenyl)-1,3-oxazole-4-carboxylic acid
CID 62232635
2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid;methanol
CID 158238008
4-(3-nitrophenyl)pyrimidine-5-carboxylic acid
CID 19900994
6-(dimethylamino)-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid
CID 82170155
2-chloro-5-(3-nitrophenyl)pyridine-4-carboxylic acid
CID 53223280
4-(4-nitrobenzoyl)-2-phenylpyrimidine-5-carbonyl chloride
CID 10044507
2-chloro-4-(3-nitrophenyl)-1,3,5-triazine
CID 50998940
7-methyl-2-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 82371069
N-cyclohexyl-2-(3-nitrophenyl)pyrimidine-5-carboxamide
CID 5035480
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
2-nitro-4-(3-nitrophenyl)benzoic acid
CID 53226350

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid (CID 82170334) is 5-acetyl-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid is CC(=O)c1cnc(-c2cccc([N+](=O)[O-])c2)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid?
The InChIKey is PYMKEMUXUUOPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O5/c1-7(17)10-6-14-12(15-11(10)13(18)19)8-3-2-4-9(5-8)16(20)21/h2-6H,1H3,(H,18,19).
What are the key properties of 5-acetyl-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid?
5-acetyl-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid has a molecular weight of 287.23 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 82170334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).