methyl 4-[2-amino-3-cyano-6-(2-nitrophenyl)-4-pyridinyl]benzoate

C20H14N4O4 — CID 5229288

IUPACmethyl 4-[2-amino-3-cyano-6-(2-nitrophenyl)-4-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(-c3ccccc3[N+](=O)[O-])nc(N)c2C#N)cc1
InChIInChI=1S/C20H14N4O4/c1-28-20(25)13-8-6-12(7-9-13)15-10-17(23-19(22)16(15)11-21)14-4-2-3-5-18(14)24(26)27/h2-10H,1H3,(H2,22,23)
InChIKeyXBJUIQAIWSNMMI-UHFFFAOYSA-N
MW374.36 g/mol
LogP3.56
Rot. Bonds4

About methyl 4-[2-amino-3-cyano-6-(2-nitrophenyl)-4-pyridinyl]benzoate

methyl 4-[2-amino-3-cyano-6-(2-nitrophenyl)-4-pyridinyl]benzoate (PubChem CID 5229288) has the molecular formula C20H14N4O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is methyl 4-[2-amino-3-cyano-6-(2-nitrophenyl)-4-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-amino-3-cyano-6-(2-nitrophenyl)-4-pyridinyl]benzoate
PubChem CID5229288
Molecular FormulaC20H14N4O4
Molecular Weight374.36 g/mol
Exact Mass374.10
IUPAC Namemethyl 4-[2-amino-3-cyano-6-(2-nitrophenyl)-4-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(-c3ccccc3[N+](=O)[O-])nc(N)c2C#N)cc1
InChIInChI=1S/C20H14N4O4/c1-28-20(25)13-8-6-12(7-9-13)15-10-17(23-19(22)16(15)11-21)14-4-2-3-5-18(14)24(26)27/h2-10H,1H3,(H2,22,23)
InChIKeyXBJUIQAIWSNMMI-UHFFFAOYSA-N
XLogP3.56
TPSA132.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 53.56
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'}

Analyze methyl 4-[2-amino-3-cyano-6-(2-nitrophenyl)-4-pyridinyl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

2-amino-4-(3-bromo-4-methoxyphenyl)-6-(2-nitrophenyl)pyridine-3-carbonitrile
CID 5229295
methyl 4-[2-amino-3-cyano-6-(2,4-dimethylphenyl)-4-pyridinyl]benzoate
CID 3470406
2-amino-4-(1H-indol-3-yl)-6-(2-nitrophenyl)pyridine-3-carbonitrile
CID 10594341
2-amino-4-(4-methoxyphenyl)-6-(4-nitrophenyl)pyridine-3-carbonitrile
CID 793424
methyl 3-[2-amino-3-cyano-6-(furan-2-yl)-4-pyridinyl]benzoate
CID 56752371
N-[4-[2-amino-3-cyano-6-(2-methoxyphenyl)-4-pyridinyl]phenyl]acetamide
CID 5153682
2-amino-4-(5-bromo-2-ethoxyphenyl)-6-(2-nitrophenyl)pyridine-3-carbonitrile
CID 5229296
2-amino-6-(3,4-dimethylphenyl)-4-(4-nitrophenyl)pyridine-3-carbonitrile
CID 3485199
2-amino-4-(3-methoxyphenyl)-6-(4-nitrophenyl)pyridine-3-carbonitrile
CID 5253696
2-amino-6-(2-methylphenyl)-4-(3-nitrophenyl)pyridine-3-carbonitrile
CID 5230184
2-amino-4-(4-chloro-3-nitrophenyl)-6-(4-phenylphenyl)pyridine-3-carbonitrile
CID 4659440
3-[6-amino-5-cyano-4-(4-methylsulfonylphenyl)-2-pyridinyl]benzoic acid
CID 56875045

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-amino-3-cyano-6-(2-nitrophenyl)-4-pyridinyl]benzoate?
The IUPAC name of methyl 4-[2-amino-3-cyano-6-(2-nitrophenyl)-4-pyridinyl]benzoate (CID 5229288) is methyl 4-[2-amino-3-cyano-6-(2-nitrophenyl)-4-pyridinyl]benzoate.
What is the SMILES notation for methyl 4-[2-amino-3-cyano-6-(2-nitrophenyl)-4-pyridinyl]benzoate?
The canonical SMILES for methyl 4-[2-amino-3-cyano-6-(2-nitrophenyl)-4-pyridinyl]benzoate is COC(=O)c1ccc(-c2cc(-c3ccccc3[N+](=O)[O-])nc(N)c2C#N)cc1.
What is the InChIKey of methyl 4-[2-amino-3-cyano-6-(2-nitrophenyl)-4-pyridinyl]benzoate?
The InChIKey is XBJUIQAIWSNMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O4/c1-28-20(25)13-8-6-12(7-9-13)15-10-17(23-19(22)16(15)11-21)14-4-2-3-5-18(14)24(26)27/h2-10H,1H3,(H2,22,23).
What are the key properties of methyl 4-[2-amino-3-cyano-6-(2-nitrophenyl)-4-pyridinyl]benzoate?
methyl 4-[2-amino-3-cyano-6-(2-nitrophenyl)-4-pyridinyl]benzoate has a molecular weight of 374.36 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-amino-3-cyano-6-(2-nitrophenyl)-4-pyridinyl]benzoate is sourced from PubChem (CID 5229288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).