2,4-difluoro-5-isocyano-3-methylbenzoic acid

C9H5F2NO2 — CID 59875259

IUPAC2,4-difluoro-5-isocyano-3-methylbenzoic acid
SMILES[C-]#[N+]c1cc(C(=O)O)c(F)c(C)c1F
InChIInChI=1S/C9H5F2NO2/c1-4-7(10)5(9(13)14)3-6(12-2)8(4)11/h3H,1H3,(H,13,14)
InChIKeyRBTNAWMBRRUKEK-UHFFFAOYSA-N
MW197.14 g/mol
LogP2.52
Rot. Bonds1

About 2,4-difluoro-5-isocyano-3-methylbenzoic acid

2,4-difluoro-5-isocyano-3-methylbenzoic acid (PubChem CID 59875259) has the molecular formula C9H5F2NO2 and a molecular weight of 197.14 g/mol. Its IUPAC name is 2,4-difluoro-5-isocyano-3-methylbenzoic acid.

Molecular Properties

Compound Name2,4-difluoro-5-isocyano-3-methylbenzoic acid
PubChem CID59875259
Molecular FormulaC9H5F2NO2
Molecular Weight197.14 g/mol
Exact Mass197.03
IUPAC Name2,4-difluoro-5-isocyano-3-methylbenzoic acid
SMILES[C-]#[N+]c1cc(C(=O)O)c(F)c(C)c1F
InChIInChI=1S/C9H5F2NO2/c1-4-7(10)5(9(13)14)3-6(12-2)8(4)11/h3H,1H3,(H,13,14)
InChIKeyRBTNAWMBRRUKEK-UHFFFAOYSA-N
XLogP2.52
TPSA41.66 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.14
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2,4,5-trifluoro-3-methylbenzoic acid
CID 11805514
5-bromo-2,4-difluoro-3-methylbenzoic acid
CID 59875256
4,5-dichloro-2-fluoro-3-methylbenzoic acid
CID 155293772
5-bromo-4-chloro-2-fluoro-3-methylbenzoic acid
CID 53430759
4-bromo-5-chloro-2-fluoro-3-methylbenzoic acid
CID 146235171
3-fluoro-2,4,5-trimethylbenzoic acid
CID 21472508
2-fluoro-3,4-dimethylbenzoic acid
CID 58240541
benzene;2-fluoro-5-methylbenzene-1,3-dicarboxylic acid;isocyanic acid
CID 174576861
3-chloro-2,5-difluoro-4-methylbenzoic acid
CID 170274339
2,5-difluoro-3-methyl-4-nitrobenzoic acid
CID 23284780
4-carbamoyl-3-fluoro-2-methylbenzoic acid
CID 165441853
2,3-difluoro-4-hydroxy-5-methylbenzoic acid
CID 141463270

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-isocyano-3-methylbenzoic acid?
The IUPAC name of 2,4-difluoro-5-isocyano-3-methylbenzoic acid (CID 59875259) is 2,4-difluoro-5-isocyano-3-methylbenzoic acid.
What is the SMILES notation for 2,4-difluoro-5-isocyano-3-methylbenzoic acid?
The canonical SMILES for 2,4-difluoro-5-isocyano-3-methylbenzoic acid is [C-]#[N+]c1cc(C(=O)O)c(F)c(C)c1F.
What is the InChIKey of 2,4-difluoro-5-isocyano-3-methylbenzoic acid?
The InChIKey is RBTNAWMBRRUKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2NO2/c1-4-7(10)5(9(13)14)3-6(12-2)8(4)11/h3H,1H3,(H,13,14).
What are the key properties of 2,4-difluoro-5-isocyano-3-methylbenzoic acid?
2,4-difluoro-5-isocyano-3-methylbenzoic acid has a molecular weight of 197.14 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-isocyano-3-methylbenzoic acid is sourced from PubChem (CID 59875259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).