3-(3-fluoro-2-methylphenyl)-5-nitrobenzoic acid

C14H10FNO4 — CID 53225536

IUPAC3-(3-fluoro-2-methylphenyl)-5-nitrobenzoic acid
SMILESCc1c(F)cccc1-c1cc(C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H10FNO4/c1-8-12(3-2-4-13(8)15)9-5-10(14(17)18)7-11(6-9)16(19)20/h2-7H,1H3,(H,17,18)
InChIKeyANIRPDNZSQTMEV-UHFFFAOYSA-N
MW275.24 g/mol
LogP3.41
Rot. Bonds3

About 3-(3-fluoro-2-methylphenyl)-5-nitrobenzoic acid

3-(3-fluoro-2-methylphenyl)-5-nitrobenzoic acid (PubChem CID 53225536) has the molecular formula C14H10FNO4 and a molecular weight of 275.24 g/mol. Its IUPAC name is 3-(3-fluoro-2-methylphenyl)-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-(3-fluoro-2-methylphenyl)-5-nitrobenzoic acid
PubChem CID53225536
Molecular FormulaC14H10FNO4
Molecular Weight275.24 g/mol
Exact Mass275.06
IUPAC Name3-(3-fluoro-2-methylphenyl)-5-nitrobenzoic acid
SMILESCc1c(F)cccc1-c1cc(C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H10FNO4/c1-8-12(3-2-4-13(8)15)9-5-10(14(17)18)7-11(6-9)16(19)20/h2-7H,1H3,(H,17,18)
InChIKeyANIRPDNZSQTMEV-UHFFFAOYSA-N
XLogP3.41
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.24
LogP ≤ 53.41
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

3-(2,3-difluorophenyl)-5-nitrobenzoic acid
CID 53225943
3-(2,3-dichlorophenyl)-5-nitrobenzoic acid
CID 53227665
3-(2-chlorophenyl)-5-nitrobenzoic acid
CID 53225811
3-nitro-5-(2,4,5-trimethylphenyl)benzoic acid
CID 115512505
3-(3-fluoro-4-pyridinyl)-5-nitrobenzoic acid
CID 113447379
3-(3-hydroxyphenyl)-5-nitrobenzoic acid
CID 53224979
3-(4-acetylphenyl)-5-nitrobenzoic acid
CID 53226058
3-(5-methylthiophen-2-yl)-5-nitrobenzoic acid
CID 113326109
3-(4-hydroxyphenyl)-5-nitrobenzoic acid
CID 53225002
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
3-(4-methoxyphenyl)-5-nitrobenzoic acid
CID 53225450
3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid
CID 90329551

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-methylphenyl)-5-nitrobenzoic acid?
The IUPAC name of 3-(3-fluoro-2-methylphenyl)-5-nitrobenzoic acid (CID 53225536) is 3-(3-fluoro-2-methylphenyl)-5-nitrobenzoic acid.
What is the SMILES notation for 3-(3-fluoro-2-methylphenyl)-5-nitrobenzoic acid?
The canonical SMILES for 3-(3-fluoro-2-methylphenyl)-5-nitrobenzoic acid is Cc1c(F)cccc1-c1cc(C(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-fluoro-2-methylphenyl)-5-nitrobenzoic acid?
The InChIKey is ANIRPDNZSQTMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO4/c1-8-12(3-2-4-13(8)15)9-5-10(14(17)18)7-11(6-9)16(19)20/h2-7H,1H3,(H,17,18).
What are the key properties of 3-(3-fluoro-2-methylphenyl)-5-nitrobenzoic acid?
3-(3-fluoro-2-methylphenyl)-5-nitrobenzoic acid has a molecular weight of 275.24 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2-methylphenyl)-5-nitrobenzoic acid is sourced from PubChem (CID 53225536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).