N-(4-methylbenzoyl)-3-nitropyridine-4-carboxamide

C14H11N3O4 — CID 54125573

IUPACN-(4-methylbenzoyl)-3-nitropyridine-4-carboxamide
SMILESCc1ccc(C(=O)NC(=O)c2ccncc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H11N3O4/c1-9-2-4-10(5-3-9)13(18)16-14(19)11-6-7-15-8-12(11)17(20)21/h2-8H,1H3,(H,16,18,19)
InChIKeyNQSKAWDKNIRCHE-UHFFFAOYSA-N
MW285.26 g/mol
LogP1.87
Rot. Bonds3

About N-(4-methylbenzoyl)-3-nitropyridine-4-carboxamide

N-(4-methylbenzoyl)-3-nitropyridine-4-carboxamide (PubChem CID 54125573) has the molecular formula C14H11N3O4 and a molecular weight of 285.26 g/mol. Its IUPAC name is N-(4-methylbenzoyl)-3-nitropyridine-4-carboxamide.

Molecular Properties

Compound NameN-(4-methylbenzoyl)-3-nitropyridine-4-carboxamide
PubChem CID54125573
Molecular FormulaC14H11N3O4
Molecular Weight285.26 g/mol
Exact Mass285.07
IUPAC NameN-(4-methylbenzoyl)-3-nitropyridine-4-carboxamide
SMILESCc1ccc(C(=O)NC(=O)c2ccncc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H11N3O4/c1-9-2-4-10(5-3-9)13(18)16-14(19)11-6-7-15-8-12(11)17(20)21/h2-8H,1H3,(H,16,18,19)
InChIKeyNQSKAWDKNIRCHE-UHFFFAOYSA-N
XLogP1.87
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 51.87
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylbenzoyl)-3-nitropyridine-4-carboxamide?
The IUPAC name of N-(4-methylbenzoyl)-3-nitropyridine-4-carboxamide (CID 54125573) is N-(4-methylbenzoyl)-3-nitropyridine-4-carboxamide.
What is the SMILES notation for N-(4-methylbenzoyl)-3-nitropyridine-4-carboxamide?
The canonical SMILES for N-(4-methylbenzoyl)-3-nitropyridine-4-carboxamide is Cc1ccc(C(=O)NC(=O)c2ccncc2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-methylbenzoyl)-3-nitropyridine-4-carboxamide?
The InChIKey is NQSKAWDKNIRCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4/c1-9-2-4-10(5-3-9)13(18)16-14(19)11-6-7-15-8-12(11)17(20)21/h2-8H,1H3,(H,16,18,19).
What are the key properties of N-(4-methylbenzoyl)-3-nitropyridine-4-carboxamide?
N-(4-methylbenzoyl)-3-nitropyridine-4-carboxamide has a molecular weight of 285.26 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylbenzoyl)-3-nitropyridine-4-carboxamide is sourced from PubChem (CID 54125573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).