(4-fluorophenyl) 1-methyl-5-nitro-2-oxopyridine-3-carboxylate

C13H9FN2O5 — CID 68899411

IUPAC(4-fluorophenyl) 1-methyl-5-nitro-2-oxopyridine-3-carboxylate
SMILESCn1cc([N+](=O)[O-])cc(C(=O)Oc2ccc(F)cc2)c1=O
InChIInChI=1S/C13H9FN2O5/c1-15-7-9(16(19)20)6-11(12(15)17)13(18)21-10-4-2-8(14)3-5-10/h2-7H,1H3
InChIKeyAMEGHABYWKCKEP-UHFFFAOYSA-N
MW292.22 g/mol
LogP1.65
Rot. Bonds3

About (4-fluorophenyl) 1-methyl-5-nitro-2-oxopyridine-3-carboxylate

(4-fluorophenyl) 1-methyl-5-nitro-2-oxopyridine-3-carboxylate (PubChem CID 68899411) has the molecular formula C13H9FN2O5 and a molecular weight of 292.22 g/mol. Its IUPAC name is (4-fluorophenyl) 1-methyl-5-nitro-2-oxopyridine-3-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 1-methyl-5-nitro-2-oxopyridine-3-carboxylate
PubChem CID68899411
Molecular FormulaC13H9FN2O5
Molecular Weight292.22 g/mol
Exact Mass292.05
IUPAC Name(4-fluorophenyl) 1-methyl-5-nitro-2-oxopyridine-3-carboxylate
SMILESCn1cc([N+](=O)[O-])cc(C(=O)Oc2ccc(F)cc2)c1=O
InChIInChI=1S/C13H9FN2O5/c1-15-7-9(16(19)20)6-11(12(15)17)13(18)21-10-4-2-8(14)3-5-10/h2-7H,1H3
InChIKeyAMEGHABYWKCKEP-UHFFFAOYSA-N
XLogP1.65
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 51.65
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-fluorophenoxy)propyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 39038188
[4-(4-fluorobenzoyl)phenyl] 3-nitrobenzoate
CID 2713472
(3-nitrophenyl) 4-fluorobenzoate
CID 4812720
(4-acetylphenyl) 2-chloro-5-nitrobenzoate
CID 775373
N-[1-(4-fluorophenyl)ethyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 18102046
methyl 2-[3-fluoro-4-(1-methyl-5-nitro-2-oxo-3-pyridinyl)phenyl]propanoate
CID 167761634
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18103085
(4-acetylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 7407050
(4-ethylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 16959286
(4-tert-butylphenyl) 2,4-dinitrobenzoate
CID 2841946
(4-nitrophenyl) (E)-3-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]prop-2-enoate
CID 10596363
1-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 34349994

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 1-methyl-5-nitro-2-oxopyridine-3-carboxylate?
The IUPAC name of (4-fluorophenyl) 1-methyl-5-nitro-2-oxopyridine-3-carboxylate (CID 68899411) is (4-fluorophenyl) 1-methyl-5-nitro-2-oxopyridine-3-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 1-methyl-5-nitro-2-oxopyridine-3-carboxylate?
The canonical SMILES for (4-fluorophenyl) 1-methyl-5-nitro-2-oxopyridine-3-carboxylate is Cn1cc([N+](=O)[O-])cc(C(=O)Oc2ccc(F)cc2)c1=O.
What is the InChIKey of (4-fluorophenyl) 1-methyl-5-nitro-2-oxopyridine-3-carboxylate?
The InChIKey is AMEGHABYWKCKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O5/c1-15-7-9(16(19)20)6-11(12(15)17)13(18)21-10-4-2-8(14)3-5-10/h2-7H,1H3.
What are the key properties of (4-fluorophenyl) 1-methyl-5-nitro-2-oxopyridine-3-carboxylate?
(4-fluorophenyl) 1-methyl-5-nitro-2-oxopyridine-3-carboxylate has a molecular weight of 292.22 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 1-methyl-5-nitro-2-oxopyridine-3-carboxylate is sourced from PubChem (CID 68899411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).