methyl 6-(4-cyanoanilino)-5-nitropyridine-3-carboxylate

C14H10N4O4 — CID 156811028

IUPACmethyl 6-(4-cyanoanilino)-5-nitropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Nc2ccc(C#N)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10N4O4/c1-22-14(19)10-6-12(18(20)21)13(16-8-10)17-11-4-2-9(7-15)3-5-11/h2-6,8H,1H3,(H,16,17)
InChIKeyGJYSZGQBFDGVIO-UHFFFAOYSA-N
MW298.26 g/mol
LogP2.39
Rot. Bonds4

About methyl 6-(4-cyanoanilino)-5-nitropyridine-3-carboxylate

methyl 6-(4-cyanoanilino)-5-nitropyridine-3-carboxylate (PubChem CID 156811028) has the molecular formula C14H10N4O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is methyl 6-(4-cyanoanilino)-5-nitropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-cyanoanilino)-5-nitropyridine-3-carboxylate
PubChem CID156811028
Molecular FormulaC14H10N4O4
Molecular Weight298.26 g/mol
Exact Mass298.07
IUPAC Namemethyl 6-(4-cyanoanilino)-5-nitropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Nc2ccc(C#N)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10N4O4/c1-22-14(19)10-6-12(18(20)21)13(16-8-10)17-11-4-2-9(7-15)3-5-11/h2-6,8H,1H3,(H,16,17)
InChIKeyGJYSZGQBFDGVIO-UHFFFAOYSA-N
XLogP2.39
TPSA118.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 52.39
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

methyl 4-(4-cyanophenyl)sulfanyl-3-nitrobenzoate
CID 91878451
methyl 6-methoxy-5-nitropyridine-3-carboxylate
CID 2746880
methyl 4-(4-methylanilino)-3,5-dinitrobenzoate
CID 132593750
4-[(5-bromo-3-nitro-2-pyridinyl)amino]benzene-1,2-dicarbonitrile
CID 107793116
methyl 4-[[5-[(4-cyanophenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109164642
methyl 6-[(3,5-difluorophenyl)methylamino]-5-nitropyridine-3-carboxylate
CID 24903377
methyl 6-[(3,4-difluorophenyl)methylamino]-5-nitropyridine-3-carboxylate
CID 24903385
methyl 6-amino-5-nitropyridine-3-carboxylate;2-methylpropane
CID 143984971
5-bromo-N-(4-methoxyphenyl)-3-nitropyridin-2-amine
CID 61375081
methyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoate
CID 171495729
4-N-(5-methyl-3-nitro-2-pyridinyl)benzene-1,4-diamine
CID 66279805
4-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile
CID 80760375

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-cyanoanilino)-5-nitropyridine-3-carboxylate?
The IUPAC name of methyl 6-(4-cyanoanilino)-5-nitropyridine-3-carboxylate (CID 156811028) is methyl 6-(4-cyanoanilino)-5-nitropyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(4-cyanoanilino)-5-nitropyridine-3-carboxylate?
The canonical SMILES for methyl 6-(4-cyanoanilino)-5-nitropyridine-3-carboxylate is COC(=O)c1cnc(Nc2ccc(C#N)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 6-(4-cyanoanilino)-5-nitropyridine-3-carboxylate?
The InChIKey is GJYSZGQBFDGVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O4/c1-22-14(19)10-6-12(18(20)21)13(16-8-10)17-11-4-2-9(7-15)3-5-11/h2-6,8H,1H3,(H,16,17).
What are the key properties of methyl 6-(4-cyanoanilino)-5-nitropyridine-3-carboxylate?
methyl 6-(4-cyanoanilino)-5-nitropyridine-3-carboxylate has a molecular weight of 298.26 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-cyanoanilino)-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 156811028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).