N-(3-nitrophenyl)pyrimidine-4-carboxamide

C11H8N4O3 — CID 140508331

IUPACN-(3-nitrophenyl)pyrimidine-4-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1ccncn1
InChIInChI=1S/C11H8N4O3/c16-11(10-4-5-12-7-13-10)14-8-2-1-3-9(6-8)15(17)18/h1-7H,(H,14,16)
InChIKeyNYMKJWJVHOJTEV-UHFFFAOYSA-N
MW244.21 g/mol
LogP1.64
Rot. Bonds3

About N-(3-nitrophenyl)pyrimidine-4-carboxamide

N-(3-nitrophenyl)pyrimidine-4-carboxamide (PubChem CID 140508331) has the molecular formula C11H8N4O3 and a molecular weight of 244.21 g/mol. Its IUPAC name is N-(3-nitrophenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)pyrimidine-4-carboxamide
PubChem CID140508331
Molecular FormulaC11H8N4O3
Molecular Weight244.21 g/mol
Exact Mass244.06
IUPAC NameN-(3-nitrophenyl)pyrimidine-4-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1ccncn1
InChIInChI=1S/C11H8N4O3/c16-11(10-4-5-12-7-13-10)14-8-2-1-3-9(6-8)15(17)18/h1-7H,(H,14,16)
InChIKeyNYMKJWJVHOJTEV-UHFFFAOYSA-N
XLogP1.64
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 51.64
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

4-(ethylamino)-N-(3-nitrophenyl)pyridine-2-carboxamide
CID 62166120
N-[3-(3-nitrophenyl)phenyl]pyridine-4-carboxamide
CID 110444896
4-amino-N-(3-nitrophenyl)pyridine-3-carboxamide
CID 81235802
2,3-difluoro-N-(3-nitrophenyl)pyridine-4-carboxamide
CID 105380312
5-hydroxy-1-N,3-N-bis(3-nitrophenyl)benzene-1,3-dicarboxamide
CID 15745029
4-hydroxy-N-(3-nitrophenyl)benzamide
CID 22759587
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
2-methylsulfanyl-N-(3-nitrophenyl)pyridine-3-carboxamide
CID 926631
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
3-[(4-nitrobenzoyl)amino]-N-(3-nitrophenyl)benzamide
CID 17259456
2-[(3-nitrophenyl)carbamoyl]benzoate
CID 6935895
1-(3-nitrophenyl)-3-(pyridine-4-carbonylamino)thiourea
CID 86572691

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)pyrimidine-4-carboxamide?
The IUPAC name of N-(3-nitrophenyl)pyrimidine-4-carboxamide (CID 140508331) is N-(3-nitrophenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(3-nitrophenyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-(3-nitrophenyl)pyrimidine-4-carboxamide is O=C(Nc1cccc([N+](=O)[O-])c1)c1ccncn1.
What is the InChIKey of N-(3-nitrophenyl)pyrimidine-4-carboxamide?
The InChIKey is NYMKJWJVHOJTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O3/c16-11(10-4-5-12-7-13-10)14-8-2-1-3-9(6-8)15(17)18/h1-7H,(H,14,16).
What are the key properties of N-(3-nitrophenyl)pyrimidine-4-carboxamide?
N-(3-nitrophenyl)pyrimidine-4-carboxamide has a molecular weight of 244.21 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 140508331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).