2-(2-fluoro-5-methylphenoxy)-4-nitrobenzoic acid

C14H10FNO5 — CID 64855000

IUPAC2-(2-fluoro-5-methylphenoxy)-4-nitrobenzoic acid
SMILESCc1ccc(F)c(Oc2cc([N+](=O)[O-])ccc2C(=O)O)c1
InChIInChI=1S/C14H10FNO5/c1-8-2-5-11(15)13(6-8)21-12-7-9(16(19)20)3-4-10(12)14(17)18/h2-7H,1H3,(H,17,18)
InChIKeyLJBJRZCMRCXZRV-UHFFFAOYSA-N
MW291.23 g/mol
LogP3.53
Rot. Bonds4

About 2-(2-fluoro-5-methylphenoxy)-4-nitrobenzoic acid

2-(2-fluoro-5-methylphenoxy)-4-nitrobenzoic acid (PubChem CID 64855000) has the molecular formula C14H10FNO5 and a molecular weight of 291.23 g/mol. Its IUPAC name is 2-(2-fluoro-5-methylphenoxy)-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-(2-fluoro-5-methylphenoxy)-4-nitrobenzoic acid
PubChem CID64855000
Molecular FormulaC14H10FNO5
Molecular Weight291.23 g/mol
Exact Mass291.05
IUPAC Name2-(2-fluoro-5-methylphenoxy)-4-nitrobenzoic acid
SMILESCc1ccc(F)c(Oc2cc([N+](=O)[O-])ccc2C(=O)O)c1
InChIInChI=1S/C14H10FNO5/c1-8-2-5-11(15)13(6-8)21-12-7-9(16(19)20)3-4-10(12)14(17)18/h2-7H,1H3,(H,17,18)
InChIKeyLJBJRZCMRCXZRV-UHFFFAOYSA-N
XLogP3.53
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 53.53
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-(2-chloro-5-nitrophenoxy)-4-methylbenzoic acid
CID 63991598
4-fluoro-2-(2-methyl-5-nitrophenoxy)benzoic acid
CID 107016608
4-methyl-2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61395720
4-fluoro-2-(2-fluoro-4-nitrophenoxy)benzoic acid
CID 107016673
4-chloro-2-(2-chloro-4-nitrophenoxy)benzoic acid
CID 61395911
4-chloro-2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61395960
5-chloro-2-(2-fluoro-4-nitrophenoxy)benzoic acid
CID 61395827
2-(2-methoxy-5-methylphenyl)-4-nitrobenzoic acid
CID 53226249
1-(2-fluoro-4-nitrophenoxy)-2,4-dimethylbenzene
CID 101232592
2-bromo-4-(2-fluoro-5-methylphenoxy)benzoic acid
CID 107282560
5-methyl-2-(5-methyl-2-nitrophenoxy)benzoic acid
CID 62516355
2-(2,5-dimethylphenyl)-4-nitrobenzoic acid
CID 53225236

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-5-methylphenoxy)-4-nitrobenzoic acid?
The IUPAC name of 2-(2-fluoro-5-methylphenoxy)-4-nitrobenzoic acid (CID 64855000) is 2-(2-fluoro-5-methylphenoxy)-4-nitrobenzoic acid.
What is the SMILES notation for 2-(2-fluoro-5-methylphenoxy)-4-nitrobenzoic acid?
The canonical SMILES for 2-(2-fluoro-5-methylphenoxy)-4-nitrobenzoic acid is Cc1ccc(F)c(Oc2cc([N+](=O)[O-])ccc2C(=O)O)c1.
What is the InChIKey of 2-(2-fluoro-5-methylphenoxy)-4-nitrobenzoic acid?
The InChIKey is LJBJRZCMRCXZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO5/c1-8-2-5-11(15)13(6-8)21-12-7-9(16(19)20)3-4-10(12)14(17)18/h2-7H,1H3,(H,17,18).
What are the key properties of 2-(2-fluoro-5-methylphenoxy)-4-nitrobenzoic acid?
2-(2-fluoro-5-methylphenoxy)-4-nitrobenzoic acid has a molecular weight of 291.23 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-5-methylphenoxy)-4-nitrobenzoic acid is sourced from PubChem (CID 64855000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).