methyl 6-[(3,4-difluorophenyl)methylamino]-5-nitropyridine-3-carboxylate

C14H11F2N3O4 — CID 24903385

IUPACmethyl 6-[(3,4-difluorophenyl)methylamino]-5-nitropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(NCc2ccc(F)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H11F2N3O4/c1-23-14(20)9-5-12(19(21)22)13(18-7-9)17-6-8-2-3-10(15)11(16)4-8/h2-5,7H,6H2,1H3,(H,17,18)
InChIKeyPGNGXPZIZPGHBB-UHFFFAOYSA-N
MW323.26 g/mol
LogP2.67
Rot. Bonds5

About methyl 6-[(3,4-difluorophenyl)methylamino]-5-nitropyridine-3-carboxylate

methyl 6-[(3,4-difluorophenyl)methylamino]-5-nitropyridine-3-carboxylate (PubChem CID 24903385) has the molecular formula C14H11F2N3O4 and a molecular weight of 323.26 g/mol. Its IUPAC name is methyl 6-[(3,4-difluorophenyl)methylamino]-5-nitropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(3,4-difluorophenyl)methylamino]-5-nitropyridine-3-carboxylate
PubChem CID24903385
Molecular FormulaC14H11F2N3O4
Molecular Weight323.26 g/mol
Exact Mass323.07
IUPAC Namemethyl 6-[(3,4-difluorophenyl)methylamino]-5-nitropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(NCc2ccc(F)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H11F2N3O4/c1-23-14(20)9-5-12(19(21)22)13(18-7-9)17-6-8-2-3-10(15)11(16)4-8/h2-5,7H,6H2,1H3,(H,17,18)
InChIKeyPGNGXPZIZPGHBB-UHFFFAOYSA-N
XLogP2.67
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 52.67
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'}

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Related Compounds

methyl 6-[(3,5-difluorophenyl)methylamino]-5-nitropyridine-3-carboxylate
CID 24903377
6-[(4-chlorophenyl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81442231
6-[(4-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81442087
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
methyl 6-(2-morpholin-4-ylethylamino)-5-nitropyridine-3-carboxylate
CID 24903170
N-[(4-ethylphenyl)methyl]-5-methyl-3-nitropyridin-2-amine
CID 103704940
methyl 6-methoxy-5-nitropyridine-3-carboxylate
CID 2746880
N-[(3,4-difluorophenyl)methyl]-4-methoxy-2-nitroaniline
CID 43717849
5-nitro-6-(thiophen-3-ylmethylamino)pyridine-3-carboxylic acid
CID 81438718
methyl 6-(4-cyanoanilino)-5-nitropyridine-3-carboxylate
CID 156811028
N-[(3,4-difluorophenyl)methyl]-6-nitropyridin-3-amine
CID 55070897
methyl 6-(4-chlorophenyl)sulfanyl-5-nitropyridine-3-carboxylate
CID 2746870

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3,4-difluorophenyl)methylamino]-5-nitropyridine-3-carboxylate?
The IUPAC name of methyl 6-[(3,4-difluorophenyl)methylamino]-5-nitropyridine-3-carboxylate (CID 24903385) is methyl 6-[(3,4-difluorophenyl)methylamino]-5-nitropyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(3,4-difluorophenyl)methylamino]-5-nitropyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(3,4-difluorophenyl)methylamino]-5-nitropyridine-3-carboxylate is COC(=O)c1cnc(NCc2ccc(F)c(F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 6-[(3,4-difluorophenyl)methylamino]-5-nitropyridine-3-carboxylate?
The InChIKey is PGNGXPZIZPGHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3O4/c1-23-14(20)9-5-12(19(21)22)13(18-7-9)17-6-8-2-3-10(15)11(16)4-8/h2-5,7H,6H2,1H3,(H,17,18).
What are the key properties of methyl 6-[(3,4-difluorophenyl)methylamino]-5-nitropyridine-3-carboxylate?
methyl 6-[(3,4-difluorophenyl)methylamino]-5-nitropyridine-3-carboxylate has a molecular weight of 323.26 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3,4-difluorophenyl)methylamino]-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 24903385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).