[4-(2-nitrophenyl)pyrimidin-2-yl]carbamic acid

C11H8N4O4 — CID 139503337

IUPAC[4-(2-nitrophenyl)pyrimidin-2-yl]carbamic acid
SMILESO=C(O)Nc1nccc(-c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C11H8N4O4/c16-11(17)14-10-12-6-5-8(13-10)7-3-1-2-4-9(7)15(18)19/h1-6H,(H,16,17)(H,12,13,14)
InChIKeyWTSUWSUJSJNMIG-UHFFFAOYSA-N
MW260.21 g/mol
LogP2.14
Rot. Bonds3

About [4-(2-nitrophenyl)pyrimidin-2-yl]carbamic acid

[4-(2-nitrophenyl)pyrimidin-2-yl]carbamic acid (PubChem CID 139503337) has the molecular formula C11H8N4O4 and a molecular weight of 260.21 g/mol. Its IUPAC name is [4-(2-nitrophenyl)pyrimidin-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-(2-nitrophenyl)pyrimidin-2-yl]carbamic acid
PubChem CID139503337
Molecular FormulaC11H8N4O4
Molecular Weight260.21 g/mol
Exact Mass260.05
IUPAC Name[4-(2-nitrophenyl)pyrimidin-2-yl]carbamic acid
SMILESO=C(O)Nc1nccc(-c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C11H8N4O4/c16-11(17)14-10-12-6-5-8(13-10)7-3-1-2-4-9(7)15(18)19/h1-6H,(H,16,17)(H,12,13,14)
InChIKeyWTSUWSUJSJNMIG-UHFFFAOYSA-N
XLogP2.14
TPSA118.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 52.14
H-Bond Donors ≤ 52
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

4-(2-methyl-3-nitrophenyl)pyrimidin-2-amine
CID 141210561
6-(2-nitrophenyl)-2-propan-2-ylpyridine-3-carboxylic acid
CID 116533517
N-[4-(2-nitrophenyl)-2-pyridinyl]acetamide
CID 167981545
4-(2-nitrophenyl)-2-phenylpyridine
CID 102105042
2-amino-N,4-dimethyl-6-(2-nitrophenyl)pyrimidine-5-carboxamide
CID 54853757
4-ethyl-2-methyl-6-(2-nitrophenyl)pyrimidine-5-carboxylic acid
CID 20982058
5-(2-nitrophenyl)imidazo[1,2-a]pyrimidine-2-carboxylic acid
CID 103200812
N-methyl-2-(2-nitrophenyl)pyrimidin-4-amine
CID 62191141
2-bromo-N-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 10450021
2-methyl-5-(2-nitrophenyl)imidazo[1,2-a]pyrimidine
CID 103282407
N-[4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylacetamide
CID 22143025
N-[[2-(2-nitrophenyl)pyrimidin-4-yl]methyl]ethanamine
CID 62748621

Frequently Asked Questions

What is the IUPAC name of [4-(2-nitrophenyl)pyrimidin-2-yl]carbamic acid?
The IUPAC name of [4-(2-nitrophenyl)pyrimidin-2-yl]carbamic acid (CID 139503337) is [4-(2-nitrophenyl)pyrimidin-2-yl]carbamic acid.
What is the SMILES notation for [4-(2-nitrophenyl)pyrimidin-2-yl]carbamic acid?
The canonical SMILES for [4-(2-nitrophenyl)pyrimidin-2-yl]carbamic acid is O=C(O)Nc1nccc(-c2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of [4-(2-nitrophenyl)pyrimidin-2-yl]carbamic acid?
The InChIKey is WTSUWSUJSJNMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O4/c16-11(17)14-10-12-6-5-8(13-10)7-3-1-2-4-9(7)15(18)19/h1-6H,(H,16,17)(H,12,13,14).
What are the key properties of [4-(2-nitrophenyl)pyrimidin-2-yl]carbamic acid?
[4-(2-nitrophenyl)pyrimidin-2-yl]carbamic acid has a molecular weight of 260.21 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-nitrophenyl)pyrimidin-2-yl]carbamic acid is sourced from PubChem (CID 139503337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).