methyl 6-[(3-methylcyclohexyl)amino]-5-nitropyridine-2-carboxylate

C14H19N3O4 — CID 114403615

IUPACmethyl 6-[(3-methylcyclohexyl)amino]-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NC2CCCC(C)C2)n1
InChIInChI=1S/C14H19N3O4/c1-9-4-3-5-10(8-9)15-13-12(17(19)20)7-6-11(16-13)14(18)21-2/h6-7,9-10H,3-5,8H2,1-2H3,(H,15,16)
InChIKeyJJFVTFAUDOKBKR-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.77
Rot. Bonds4

About methyl 6-[(3-methylcyclohexyl)amino]-5-nitropyridine-2-carboxylate

methyl 6-[(3-methylcyclohexyl)amino]-5-nitropyridine-2-carboxylate (PubChem CID 114403615) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is methyl 6-[(3-methylcyclohexyl)amino]-5-nitropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(3-methylcyclohexyl)amino]-5-nitropyridine-2-carboxylate
PubChem CID114403615
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Namemethyl 6-[(3-methylcyclohexyl)amino]-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NC2CCCC(C)C2)n1
InChIInChI=1S/C14H19N3O4/c1-9-4-3-5-10(8-9)15-13-12(17(19)20)7-6-11(16-13)14(18)21-2/h6-7,9-10H,3-5,8H2,1-2H3,(H,15,16)
InChIKeyJJFVTFAUDOKBKR-UHFFFAOYSA-N
XLogP2.77
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.77
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'}

Analyze methyl 6-[(3-methylcyclohexyl)amino]-5-nitropyridine-2-carboxylate 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 methyl 6-[(3-methylcyclohexyl)amino]-5-nitropyridine-2-carboxylate?
The IUPAC name of methyl 6-[(3-methylcyclohexyl)amino]-5-nitropyridine-2-carboxylate (CID 114403615) is methyl 6-[(3-methylcyclohexyl)amino]-5-nitropyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[(3-methylcyclohexyl)amino]-5-nitropyridine-2-carboxylate?
The canonical SMILES for methyl 6-[(3-methylcyclohexyl)amino]-5-nitropyridine-2-carboxylate is COC(=O)c1ccc([N+](=O)[O-])c(NC2CCCC(C)C2)n1.
What is the InChIKey of methyl 6-[(3-methylcyclohexyl)amino]-5-nitropyridine-2-carboxylate?
The InChIKey is JJFVTFAUDOKBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-9-4-3-5-10(8-9)15-13-12(17(19)20)7-6-11(16-13)14(18)21-2/h6-7,9-10H,3-5,8H2,1-2H3,(H,15,16).
What are the key properties of methyl 6-[(3-methylcyclohexyl)amino]-5-nitropyridine-2-carboxylate?
methyl 6-[(3-methylcyclohexyl)amino]-5-nitropyridine-2-carboxylate has a molecular weight of 293.32 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3-methylcyclohexyl)amino]-5-nitropyridine-2-carboxylate is sourced from PubChem (CID 114403615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).