2-(3-fluoro-4-methylphenoxy)-5-nitrobenzoic acid

C14H10FNO5 — CID 107168817

IUPAC2-(3-fluoro-4-methylphenoxy)-5-nitrobenzoic acid
SMILESCc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)O)cc1F
InChIInChI=1S/C14H10FNO5/c1-8-2-4-10(7-12(8)15)21-13-5-3-9(16(19)20)6-11(13)14(17)18/h2-7H,1H3,(H,17,18)
InChIKeySPWMBTMPGIGQSZ-UHFFFAOYSA-N
MW291.23 g/mol
LogP3.53
Rot. Bonds4

About 2-(3-fluoro-4-methylphenoxy)-5-nitrobenzoic acid

2-(3-fluoro-4-methylphenoxy)-5-nitrobenzoic acid (PubChem CID 107168817) has the molecular formula C14H10FNO5 and a molecular weight of 291.23 g/mol. Its IUPAC name is 2-(3-fluoro-4-methylphenoxy)-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(3-fluoro-4-methylphenoxy)-5-nitrobenzoic acid
PubChem CID107168817
Molecular FormulaC14H10FNO5
Molecular Weight291.23 g/mol
Exact Mass291.05
IUPAC Name2-(3-fluoro-4-methylphenoxy)-5-nitrobenzoic acid
SMILESCc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)O)cc1F
InChIInChI=1S/C14H10FNO5/c1-8-2-4-10(7-12(8)15)21-13-5-3-9(16(19)20)6-11(13)14(17)18/h2-7H,1H3,(H,17,18)
InChIKeySPWMBTMPGIGQSZ-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-(3,4-difluorophenoxy)-5-nitrobenzoic acid
CID 43399553
2-(3-bromo-4-fluorophenoxy)-5-nitrobenzoic acid
CID 83231977
3-(3-fluoro-4-methylphenoxy)-2-nitrobenzoic acid
CID 107168850
5-fluoro-2-(4-nitrophenoxy)benzoic acid
CID 61032286
2-chloro-5-(2-methyl-4-nitrophenoxy)benzoic acid
CID 106502842
2-chloro-4-(2-fluoro-4-nitrophenoxy)-1-methylbenzene
CID 154939680
1-[2-(4-bromo-3-methylphenoxy)-5-nitrophenyl]ethanone
CID 83136228
2-(6-cyanonaphthalen-2-yl)oxy-5-nitrobenzoic acid
CID 139963516
5-chloro-2-(2-fluoro-4-nitrophenoxy)benzoic acid
CID 61395827
2-(3-fluoro-4-methylphenyl)-4-nitrobenzoic acid
CID 53225568
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
1-[2-(4-chlorophenoxy)-5-nitrophenyl]ethanone
CID 62873585

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methylphenoxy)-5-nitrobenzoic acid?
The IUPAC name of 2-(3-fluoro-4-methylphenoxy)-5-nitrobenzoic acid (CID 107168817) is 2-(3-fluoro-4-methylphenoxy)-5-nitrobenzoic acid.
What is the SMILES notation for 2-(3-fluoro-4-methylphenoxy)-5-nitrobenzoic acid?
The canonical SMILES for 2-(3-fluoro-4-methylphenoxy)-5-nitrobenzoic acid is Cc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)O)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methylphenoxy)-5-nitrobenzoic acid?
The InChIKey is SPWMBTMPGIGQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO5/c1-8-2-4-10(7-12(8)15)21-13-5-3-9(16(19)20)6-11(13)14(17)18/h2-7H,1H3,(H,17,18).
What are the key properties of 2-(3-fluoro-4-methylphenoxy)-5-nitrobenzoic acid?
2-(3-fluoro-4-methylphenoxy)-5-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-(3-fluoro-4-methylphenoxy)-5-nitrobenzoic acid is sourced from PubChem (CID 107168817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).