3,5-dinitrobenzoic acid;4-methylbenzoic acid;pyridine-4-carboxamide

C21H18N4O9 — CID 87271528

IUPAC3,5-dinitrobenzoic acid;4-methylbenzoic acid;pyridine-4-carboxamide
SMILESCc1ccc(C(=O)O)cc1.NC(=O)c1ccncc1.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C8H8O2.C7H4N2O6.C6H6N2O/c1-6-2-4-7(5-3-6)8(9)10;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;7-6(9)5-1-3-8-4-2-5/h2-5H,1H3,(H,9,10);1-3H,(H,10,11);1-4H,(H2,7,9)
InChIKeyMMWNNMQGTZDGLF-UHFFFAOYSA-N
MW470.39 g/mol
LogP3.07
Rot. Bonds5

About 3,5-dinitrobenzoic acid;4-methylbenzoic acid;pyridine-4-carboxamide

3,5-dinitrobenzoic acid;4-methylbenzoic acid;pyridine-4-carboxamide (PubChem CID 87271528) has the molecular formula C21H18N4O9 and a molecular weight of 470.39 g/mol. Its IUPAC name is 3,5-dinitrobenzoic acid;4-methylbenzoic acid;pyridine-4-carboxamide.

Molecular Properties

Compound Name3,5-dinitrobenzoic acid;4-methylbenzoic acid;pyridine-4-carboxamide
PubChem CID87271528
Molecular FormulaC21H18N4O9
Molecular Weight470.39 g/mol
Exact Mass470.11
IUPAC Name3,5-dinitrobenzoic acid;4-methylbenzoic acid;pyridine-4-carboxamide
SMILESCc1ccc(C(=O)O)cc1.NC(=O)c1ccncc1.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C8H8O2.C7H4N2O6.C6H6N2O/c1-6-2-4-7(5-3-6)8(9)10;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;7-6(9)5-1-3-8-4-2-5/h2-5H,1H3,(H,9,10);1-3H,(H,10,11);1-4H,(H2,7,9)
InChIKeyMMWNNMQGTZDGLF-UHFFFAOYSA-N
XLogP3.07
TPSA216.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.39
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3,5-dinitrobenzoic acid;4-methylbenzoic acid;pyridine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitrobenzoic acid;4-methylbenzoic acid;pyridine-4-carboxamide?
The IUPAC name of 3,5-dinitrobenzoic acid;4-methylbenzoic acid;pyridine-4-carboxamide (CID 87271528) is 3,5-dinitrobenzoic acid;4-methylbenzoic acid;pyridine-4-carboxamide.
What is the SMILES notation for 3,5-dinitrobenzoic acid;4-methylbenzoic acid;pyridine-4-carboxamide?
The canonical SMILES for 3,5-dinitrobenzoic acid;4-methylbenzoic acid;pyridine-4-carboxamide is Cc1ccc(C(=O)O)cc1.NC(=O)c1ccncc1.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitrobenzoic acid;4-methylbenzoic acid;pyridine-4-carboxamide?
The InChIKey is MMWNNMQGTZDGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C7H4N2O6.C6H6N2O/c1-6-2-4-7(5-3-6)8(9)10;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;7-6(9)5-1-3-8-4-2-5/h2-5H,1H3,(H,9,10);1-3H,(H,10,11);1-4H,(H2,7,9).
What are the key properties of 3,5-dinitrobenzoic acid;4-methylbenzoic acid;pyridine-4-carboxamide?
3,5-dinitrobenzoic acid;4-methylbenzoic acid;pyridine-4-carboxamide has a molecular weight of 470.39 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitrobenzoic acid;4-methylbenzoic acid;pyridine-4-carboxamide is sourced from PubChem (CID 87271528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).