methyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)pyridine-3-carboxylate

C15H12N4O4 — CID 42598064

IUPACmethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C)nc(N)c(C#N)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12N4O4/c1-8-12(15(20)23-2)13(11(7-16)14(17)18-8)9-3-5-10(6-4-9)19(21)22/h3-6H,1-2H3,(H2,17,18)
InChIKeyDJSRIQNTJVEKPV-UHFFFAOYSA-N
MW312.29 g/mol
LogP2.21
Rot. Bonds3

About methyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)pyridine-3-carboxylate

methyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)pyridine-3-carboxylate (PubChem CID 42598064) has the molecular formula C15H12N4O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is methyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)pyridine-3-carboxylate
PubChem CID42598064
Molecular FormulaC15H12N4O4
Molecular Weight312.29 g/mol
Exact Mass312.09
IUPAC Namemethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C)nc(N)c(C#N)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12N4O4/c1-8-12(15(20)23-2)13(11(7-16)14(17)18-8)9-3-5-10(6-4-9)19(21)22/h3-6H,1-2H3,(H2,17,18)
InChIKeyDJSRIQNTJVEKPV-UHFFFAOYSA-N
XLogP2.21
TPSA132.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-amino-5,6-dimethyl-4-(4-nitrophenyl)pyridine-3-carbonitrile
CID 4633797
2-amino-5-methyl-6-(4-methylphenyl)-4-(4-nitrophenyl)pyridine-3-carbonitrile
CID 5172953
methyl 5,6-diamino-4-cyano-2-methylpyridine-3-carboxylate
CID 20703479
6-amino-3-methyl-4-(4-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 54752600
3-O-ethyl 5-O-methyl 2-amino-6-methyl-4-(4-methylphenyl)pyridine-3,5-dicarboxylate
CID 71208997
ethyl 5-cyano-4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
CID 12550723
2-amino-5-methyl-6-[(2R)-2-methylbutyl]-4-(4-nitrophenyl)pyridine-3-carbonitrile
CID 883053
2-amino-4-(4-methoxyphenyl)-6-(4-nitrophenyl)pyridine-3-carbonitrile
CID 793424
methyl 4-[2-amino-6-(4-chlorophenyl)-3-cyano-5-methyl-4-pyridinyl]benzoate
CID 3315540
methyl 5-methyl-4-(4-nitrophenyl)-1H-pyrazole-3-carboxylate
CID 134910083
methyl 4-[2-amino-6-(4-bromophenyl)-3-cyano-5-methyl-4-pyridinyl]benzoate
CID 3345016
ethyl 5-cyano-4-(4-hydroxyphenyl)-6-methoxy-2-methylpyridine-3-carboxylate
CID 139227066

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)pyridine-3-carboxylate (CID 42598064) is methyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)pyridine-3-carboxylate is COC(=O)c1c(C)nc(N)c(C#N)c1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)pyridine-3-carboxylate?
The InChIKey is DJSRIQNTJVEKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4/c1-8-12(15(20)23-2)13(11(7-16)14(17)18-8)9-3-5-10(6-4-9)19(21)22/h3-6H,1-2H3,(H2,17,18).
What are the key properties of methyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)pyridine-3-carboxylate?
methyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)pyridine-3-carboxylate has a molecular weight of 312.29 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)pyridine-3-carboxylate is sourced from PubChem (CID 42598064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).