2-(4-nitrophenyl)sulfanylpyrimidine-4-carboxylic acid

C11H7N3O4S — CID 107555168

IUPAC2-(4-nitrophenyl)sulfanylpyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(Sc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C11H7N3O4S/c15-10(16)9-5-6-12-11(13-9)19-8-3-1-7(2-4-8)14(17)18/h1-6H,(H,15,16)
InChIKeyHTJZJOGPMMAYEY-UHFFFAOYSA-N
MW277.26 g/mol
LogP2.23
Rot. Bonds4

About 2-(4-nitrophenyl)sulfanylpyrimidine-4-carboxylic acid

2-(4-nitrophenyl)sulfanylpyrimidine-4-carboxylic acid (PubChem CID 107555168) has the molecular formula C11H7N3O4S and a molecular weight of 277.26 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfanylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfanylpyrimidine-4-carboxylic acid
PubChem CID107555168
Molecular FormulaC11H7N3O4S
Molecular Weight277.26 g/mol
Exact Mass277.02
IUPAC Name2-(4-nitrophenyl)sulfanylpyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(Sc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C11H7N3O4S/c15-10(16)9-5-6-12-11(13-9)19-8-3-1-7(2-4-8)14(17)18/h1-6H,(H,15,16)
InChIKeyHTJZJOGPMMAYEY-UHFFFAOYSA-N
XLogP2.23
TPSA106.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 52.23
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

2-(4-methoxyphenyl)sulfanylpyrimidine-4-carboxylic acid
CID 107555127
2-(3-methylphenyl)sulfanylpyrimidine-4-carboxylic acid
CID 107555200
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
1-ethyl-2-(4-nitrophenyl)sulfanylimidazole-4-carboxylic acid
CID 58929072
2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carboxylic acid
CID 107555109
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid
CID 107555240
2-(4-nitrophenyl)sulfanyl-1,3-thiazole
CID 54190351
(Z)-2-amino-1-(2-methylsulfanylpyrimidin-4-yl)-2-(3-nitrophenyl)ethenol
CID 143818260
2,6-dibromo-4-(4-nitrophenyl)sulfanylpyridine
CID 10883644
4-(6-nitroindazol-1-yl)pyridine-2-carboxylic acid
CID 43142906
5-(4-nitrophenyl)-6-pyridin-2-ylpyridine-2-carboxylic acid
CID 141347626
2-[(4-nitrophenyl)sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 121215679

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfanylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-(4-nitrophenyl)sulfanylpyrimidine-4-carboxylic acid (CID 107555168) is 2-(4-nitrophenyl)sulfanylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(4-nitrophenyl)sulfanylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(4-nitrophenyl)sulfanylpyrimidine-4-carboxylic acid is O=C(O)c1ccnc(Sc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 2-(4-nitrophenyl)sulfanylpyrimidine-4-carboxylic acid?
The InChIKey is HTJZJOGPMMAYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O4S/c15-10(16)9-5-6-12-11(13-9)19-8-3-1-7(2-4-8)14(17)18/h1-6H,(H,15,16).
What are the key properties of 2-(4-nitrophenyl)sulfanylpyrimidine-4-carboxylic acid?
2-(4-nitrophenyl)sulfanylpyrimidine-4-carboxylic acid has a molecular weight of 277.26 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfanylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 107555168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).