4-[(3-fluoro-4-nitrophenyl)methylidene]piperidine-1-carboxylic acid

C13H13FN2O4 — CID 67190864

IUPAC4-[(3-fluoro-4-nitrophenyl)methylidene]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(=Cc2ccc([N+](=O)[O-])c(F)c2)CC1
InChIInChI=1S/C13H13FN2O4/c14-11-8-10(1-2-12(11)16(19)20)7-9-3-5-15(6-4-9)13(17)18/h1-2,7-8H,3-6H2,(H,17,18)
InChIKeyHDDJDXNJFNWYOJ-UHFFFAOYSA-N
MW280.25 g/mol
LogP2.89
Rot. Bonds2

About 4-[(3-fluoro-4-nitrophenyl)methylidene]piperidine-1-carboxylic acid

4-[(3-fluoro-4-nitrophenyl)methylidene]piperidine-1-carboxylic acid (PubChem CID 67190864) has the molecular formula C13H13FN2O4 and a molecular weight of 280.25 g/mol. Its IUPAC name is 4-[(3-fluoro-4-nitrophenyl)methylidene]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-fluoro-4-nitrophenyl)methylidene]piperidine-1-carboxylic acid
PubChem CID67190864
Molecular FormulaC13H13FN2O4
Molecular Weight280.25 g/mol
Exact Mass280.09
IUPAC Name4-[(3-fluoro-4-nitrophenyl)methylidene]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(=Cc2ccc([N+](=O)[O-])c(F)c2)CC1
InChIInChI=1S/C13H13FN2O4/c14-11-8-10(1-2-12(11)16(19)20)7-9-3-5-15(6-4-9)13(17)18/h1-2,7-8H,3-6H2,(H,17,18)
InChIKeyHDDJDXNJFNWYOJ-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
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-[(2-methyl-3-nitrophenyl)methylidene]piperidine-1-carboxylic acid
CID 155212046
4-(1,3-benzodioxol-5-ylmethylidene)piperidine-1-carboxylic acid
CID 151428505
5-[(3-fluoro-4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 71378270
2-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-4-methyl-5-nitropyridine
CID 133480016
4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 174992840
4-(5,6-difluoro-3-nitro-2-pyridinyl)piperidine-1-carboxylic acid
CID 67135803
[5-(cyclopentylidenemethyl)-2-nitrophenyl]-phenylmethanone
CID 146306159
4-[(3,4-difluorophenyl)methylidene]-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine
CID 133479976
(3-fluoro-4-nitrophenyl)-piperidin-1-ylmethanone
CID 62681083
N-[3-(3-fluoro-4-nitrophenyl)prop-2-enyl]acetamide
CID 169465865
1-[4-(3-fluoro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 21278913
tert-butyl 4-[(4-cyano-3-fluorophenyl)methylidene]piperidine-1-carboxylate
CID 23067976

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-4-nitrophenyl)methylidene]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(3-fluoro-4-nitrophenyl)methylidene]piperidine-1-carboxylic acid (CID 67190864) is 4-[(3-fluoro-4-nitrophenyl)methylidene]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(3-fluoro-4-nitrophenyl)methylidene]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(3-fluoro-4-nitrophenyl)methylidene]piperidine-1-carboxylic acid is O=C(O)N1CCC(=Cc2ccc([N+](=O)[O-])c(F)c2)CC1.
What is the InChIKey of 4-[(3-fluoro-4-nitrophenyl)methylidene]piperidine-1-carboxylic acid?
The InChIKey is HDDJDXNJFNWYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O4/c14-11-8-10(1-2-12(11)16(19)20)7-9-3-5-15(6-4-9)13(17)18/h1-2,7-8H,3-6H2,(H,17,18).
What are the key properties of 4-[(3-fluoro-4-nitrophenyl)methylidene]piperidine-1-carboxylic acid?
4-[(3-fluoro-4-nitrophenyl)methylidene]piperidine-1-carboxylic acid has a molecular weight of 280.25 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-4-nitrophenyl)methylidene]piperidine-1-carboxylic acid is sourced from PubChem (CID 67190864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).