5-amino-2-fluoro-4-methylbenzoic acid;2-fluoro-4-methyl-5-nitrobenzoic acid

C16H14F2N2O6 — CID 159447997

IUPAC5-amino-2-fluoro-4-methylbenzoic acid;2-fluoro-4-methyl-5-nitrobenzoic acid
SMILESCc1cc(F)c(C(=O)O)cc1N.Cc1cc(F)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6FNO4.C8H8FNO2/c1-4-2-6(9)5(8(11)12)3-7(4)10(13)14;1-4-2-6(9)5(8(11)12)3-7(4)10/h2-3H,1H3,(H,11,12);2-3H,10H2,1H3,(H,11,12)
InChIKeyLSZSEYABRHYUOZ-UHFFFAOYSA-N
MW368.29 g/mol
LogP3.16
Rot. Bonds3

About 5-amino-2-fluoro-4-methylbenzoic acid;2-fluoro-4-methyl-5-nitrobenzoic acid

5-amino-2-fluoro-4-methylbenzoic acid;2-fluoro-4-methyl-5-nitrobenzoic acid (PubChem CID 159447997) has the molecular formula C16H14F2N2O6 and a molecular weight of 368.29 g/mol. Its IUPAC name is 5-amino-2-fluoro-4-methylbenzoic acid;2-fluoro-4-methyl-5-nitrobenzoic acid.

Molecular Properties

Compound Name5-amino-2-fluoro-4-methylbenzoic acid;2-fluoro-4-methyl-5-nitrobenzoic acid
PubChem CID159447997
Molecular FormulaC16H14F2N2O6
Molecular Weight368.29 g/mol
Exact Mass368.08
IUPAC Name5-amino-2-fluoro-4-methylbenzoic acid;2-fluoro-4-methyl-5-nitrobenzoic acid
SMILESCc1cc(F)c(C(=O)O)cc1N.Cc1cc(F)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6FNO4.C8H8FNO2/c1-4-2-6(9)5(8(11)12)3-7(4)10(13)14;1-4-2-6(9)5(8(11)12)3-7(4)10/h2-3H,1H3,(H,11,12);2-3H,10H2,1H3,(H,11,12)
InChIKeyLSZSEYABRHYUOZ-UHFFFAOYSA-N
XLogP3.16
TPSA143.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluoro-4-methyl-5-nitrophenyl)-2-oxoacetic acid
CID 165489026
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CID 158896033
2-fluoro-5-methyl-4-nitrobenzamide
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4-cyano-2-fluoro-5-nitrobenzoic acid
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4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-fluoro-5-nitrobenzoic acid
CID 175241090
4-amino-2-fluoro-5-nitrobenzoate
CID 59785336
3,4-difluoro-2-methyl-5-nitrobenzoic acid
CID 143382870
2-fluoro-4-nitro-5-sulfanylbenzoic acid
CID 104700205
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
2-amino-1-(5-amino-4-methyl-2-nitrophenyl)ethanone
CID 170860353
2-fluoro-4-(4-methyl-3-nitroanilino)benzoic acid
CID 107793349
1-(4-amino-2-fluoro-5-nitrophenyl)-2-bromoethanone
CID 171018225

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluoro-4-methylbenzoic acid;2-fluoro-4-methyl-5-nitrobenzoic acid?
The IUPAC name of 5-amino-2-fluoro-4-methylbenzoic acid;2-fluoro-4-methyl-5-nitrobenzoic acid (CID 159447997) is 5-amino-2-fluoro-4-methylbenzoic acid;2-fluoro-4-methyl-5-nitrobenzoic acid.
What is the SMILES notation for 5-amino-2-fluoro-4-methylbenzoic acid;2-fluoro-4-methyl-5-nitrobenzoic acid?
The canonical SMILES for 5-amino-2-fluoro-4-methylbenzoic acid;2-fluoro-4-methyl-5-nitrobenzoic acid is Cc1cc(F)c(C(=O)O)cc1N.Cc1cc(F)c(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 5-amino-2-fluoro-4-methylbenzoic acid;2-fluoro-4-methyl-5-nitrobenzoic acid?
The InChIKey is LSZSEYABRHYUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNO4.C8H8FNO2/c1-4-2-6(9)5(8(11)12)3-7(4)10(13)14;1-4-2-6(9)5(8(11)12)3-7(4)10/h2-3H,1H3,(H,11,12);2-3H,10H2,1H3,(H,11,12).
What are the key properties of 5-amino-2-fluoro-4-methylbenzoic acid;2-fluoro-4-methyl-5-nitrobenzoic acid?
5-amino-2-fluoro-4-methylbenzoic acid;2-fluoro-4-methyl-5-nitrobenzoic acid has a molecular weight of 368.29 g/mol, XLogP of 3.16, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-fluoro-4-methylbenzoic acid;2-fluoro-4-methyl-5-nitrobenzoic acid is sourced from PubChem (CID 159447997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).