4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid

C13H13FN2O4 — CID 174992840

IUPAC4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCc1cc([N+](=O)[O-])c(F)cc1C1=CCN(C(=O)O)CC1
InChIInChI=1S/C13H13FN2O4/c1-8-6-12(16(19)20)11(14)7-10(8)9-2-4-15(5-3-9)13(17)18/h2,6-7H,3-5H2,1H3,(H,17,18)
InChIKeyNRARNJMKJWIBLF-UHFFFAOYSA-N
MW280.25 g/mol
LogP2.81
Rot. Bonds2

About 4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 174992840) has the molecular formula C13H13FN2O4 and a molecular weight of 280.25 g/mol. Its IUPAC name is 4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID174992840
Molecular FormulaC13H13FN2O4
Molecular Weight280.25 g/mol
Exact Mass280.09
IUPAC Name4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCc1cc([N+](=O)[O-])c(F)cc1C1=CCN(C(=O)O)CC1
InChIInChI=1S/C13H13FN2O4/c1-8-6-12(16(19)20)11(14)7-10(8)9-2-4-15(5-3-9)13(17)18/h2,6-7H,3-5H2,1H3,(H,17,18)
InChIKeyNRARNJMKJWIBLF-UHFFFAOYSA-N
XLogP2.81
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 118628523
4-(1,4-dimethyl-5-nitroindol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 141433423
4-(5-cyclopentyl-4-methoxycarbonyloxy-2-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 123879038
tert-butyl 4-(5-fluoro-2-methyl-4-nitrophenyl)-2,3-dihydropyridine-6-carboxylate
CID 126736818
4-[(3-fluoro-4-nitrophenyl)methylidene]piperidine-1-carboxylic acid
CID 67190864
tert-butyl 4-(3-fluoro-2-methyl-6-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167700001
2-(3-methyl-4-nitrophenoxy)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8647892
tert-butyl 4-(5-fluoro-2,4-dihydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67422663
(2S)-2-(5-fluoro-2-methyl-4-nitrophenyl)propanoic acid
CID 166471046
acetic acid;1,2,4-trifluoro-5-nitrobenzene
CID 174830046
4-(2-cyanophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 21105437
4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 68554686

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 174992840) is 4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid is Cc1cc([N+](=O)[O-])c(F)cc1C1=CCN(C(=O)O)CC1.
What is the InChIKey of 4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is NRARNJMKJWIBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O4/c1-8-6-12(16(19)20)11(14)7-10(8)9-2-4-15(5-3-9)13(17)18/h2,6-7H,3-5H2,1H3,(H,17,18).
What are the key properties of 4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 280.25 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 174992840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).