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

C11H7N3O4 — CID 19900994

IUPAC4-(3-nitrophenyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H7N3O4/c15-11(16)9-5-12-6-13-10(9)7-2-1-3-8(4-7)14(17)18/h1-6H,(H,15,16)
InChIKeyDNISORFHEZMJHM-UHFFFAOYSA-N
MW245.19 g/mol
LogP1.75
Rot. Bonds3

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

4-(3-nitrophenyl)pyrimidine-5-carboxylic acid (PubChem CID 19900994) has the molecular formula C11H7N3O4 and a molecular weight of 245.19 g/mol. Its IUPAC name is 4-(3-nitrophenyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-nitrophenyl)pyrimidine-5-carboxylic acid
PubChem CID19900994
Molecular FormulaC11H7N3O4
Molecular Weight245.19 g/mol
Exact Mass245.04
IUPAC Name4-(3-nitrophenyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H7N3O4/c15-11(16)9-5-12-6-13-10(9)7-2-1-3-8(4-7)14(17)18/h1-6H,(H,15,16)
InChIKeyDNISORFHEZMJHM-UHFFFAOYSA-N
XLogP1.75
TPSA106.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-5-(3-nitrophenyl)pyridine-4-carboxylic acid
CID 53223280
2-nitro-4-(3-nitrophenyl)benzoic acid
CID 53226350
5-methyl-2-(3-nitrophenyl)benzoic acid
CID 53226333
1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid
CID 20848754
4-(4-methylphenyl)pyrimidine-5-carboxylic acid
CID 58828782
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
5-acetyl-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid
CID 82170334
4-bromo-3-(3-nitrophenyl)-1H-pyrazole-5-carboxylic acid
CID 91902603
4-(2,6-dichlorophenyl)pyrimidine-5-carboxylic acid
CID 118852442
4-amino-2-(3-nitrophenyl)thieno[3,2-c]pyridine-7-carboxylic acid
CID 91022180
7-methyl-2-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 82371069
4-(3-nitrobenzoyl)-2-phenylpyrimidine-5-carboxylic acid
CID 10450464

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrophenyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(3-nitrophenyl)pyrimidine-5-carboxylic acid (CID 19900994) is 4-(3-nitrophenyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(3-nitrophenyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(3-nitrophenyl)pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-nitrophenyl)pyrimidine-5-carboxylic acid?
The InChIKey is DNISORFHEZMJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O4/c15-11(16)9-5-12-6-13-10(9)7-2-1-3-8(4-7)14(17)18/h1-6H,(H,15,16).
What are the key properties of 4-(3-nitrophenyl)pyrimidine-5-carboxylic acid?
4-(3-nitrophenyl)pyrimidine-5-carboxylic acid has a molecular weight of 245.19 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 19900994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).