1-(2-fluoro-5-nitrophenyl)-3-methylcyclohexane-1,3-dicarboxylic acid

C15H16FNO6 — CID 150526681

IUPAC1-(2-fluoro-5-nitrophenyl)-3-methylcyclohexane-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)CCCC(C(=O)O)(c2cc([N+](=O)[O-])ccc2F)C1
InChIInChI=1S/C15H16FNO6/c1-14(12(18)19)5-2-6-15(8-14,13(20)21)10-7-9(17(22)23)3-4-11(10)16/h3-4,7H,2,5-6,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyICYQTYRSQASJGY-UHFFFAOYSA-N
MW325.29 g/mol
LogP2.72
Rot. Bonds4

About 1-(2-fluoro-5-nitrophenyl)-3-methylcyclohexane-1,3-dicarboxylic acid

1-(2-fluoro-5-nitrophenyl)-3-methylcyclohexane-1,3-dicarboxylic acid (PubChem CID 150526681) has the molecular formula C15H16FNO6 and a molecular weight of 325.29 g/mol. Its IUPAC name is 1-(2-fluoro-5-nitrophenyl)-3-methylcyclohexane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-(2-fluoro-5-nitrophenyl)-3-methylcyclohexane-1,3-dicarboxylic acid
PubChem CID150526681
Molecular FormulaC15H16FNO6
Molecular Weight325.29 g/mol
Exact Mass325.10
IUPAC Name1-(2-fluoro-5-nitrophenyl)-3-methylcyclohexane-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)CCCC(C(=O)O)(c2cc([N+](=O)[O-])ccc2F)C1
InChIInChI=1S/C15H16FNO6/c1-14(12(18)19)5-2-6-15(8-14,13(20)21)10-7-9(17(22)23)3-4-11(10)16/h3-4,7H,2,5-6,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyICYQTYRSQASJGY-UHFFFAOYSA-N
XLogP2.72
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(2-fluoro-5-nitrophenyl)-3-methylcyclohexane-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-amino-5-nitrophenyl)cyclohexane-1-carboxylic acid
CID 106702474
1-(3-fluoro-2-methoxy-5-nitrophenyl)cyclopentane-1-carboxylic acid
CID 117455172
1-[2-fluoro-5-(4-fluorophenyl)phenyl]cyclopentane-1-carboxylic acid
CID 117486987
4-(2-amino-5-nitrophenyl)oxane-4-carboxylic acid
CID 106702274
(1R,5R,9R)-5-(2-fluoro-5-nitrophenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-9-ol
CID 11323858
(3S,6S)-3-fluoro-3-(fluoromethyl)-6-(2-fluoro-5-nitrophenyl)-6-methylpiperidine-2-thione
CID 126569888
2-(2-fluoro-5-nitrophenyl)propanoic acid
CID 13388010
1-[(2-fluoro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433256
1-(3,4-difluoro-5-nitrophenyl)cyclobutane-1-carboxylic acid
CID 117395684
1-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid
CID 83412485
1-[2-fluoro-5-(hydroxymethyl)phenyl]cyclopentane-1-carboxylic acid
CID 117348913
1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63749008

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-nitrophenyl)-3-methylcyclohexane-1,3-dicarboxylic acid?
The IUPAC name of 1-(2-fluoro-5-nitrophenyl)-3-methylcyclohexane-1,3-dicarboxylic acid (CID 150526681) is 1-(2-fluoro-5-nitrophenyl)-3-methylcyclohexane-1,3-dicarboxylic acid.
What is the SMILES notation for 1-(2-fluoro-5-nitrophenyl)-3-methylcyclohexane-1,3-dicarboxylic acid?
The canonical SMILES for 1-(2-fluoro-5-nitrophenyl)-3-methylcyclohexane-1,3-dicarboxylic acid is CC1(C(=O)O)CCCC(C(=O)O)(c2cc([N+](=O)[O-])ccc2F)C1.
What is the InChIKey of 1-(2-fluoro-5-nitrophenyl)-3-methylcyclohexane-1,3-dicarboxylic acid?
The InChIKey is ICYQTYRSQASJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO6/c1-14(12(18)19)5-2-6-15(8-14,13(20)21)10-7-9(17(22)23)3-4-11(10)16/h3-4,7H,2,5-6,8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 1-(2-fluoro-5-nitrophenyl)-3-methylcyclohexane-1,3-dicarboxylic acid?
1-(2-fluoro-5-nitrophenyl)-3-methylcyclohexane-1,3-dicarboxylic acid has a molecular weight of 325.29 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-nitrophenyl)-3-methylcyclohexane-1,3-dicarboxylic acid is sourced from PubChem (CID 150526681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).