2-fluoro-4-methylbenzene-1,3-dicarboxylic acid;formamide

C10H10FNO5 — CID 174895281

IUPAC2-fluoro-4-methylbenzene-1,3-dicarboxylic acid;formamide
SMILESCc1ccc(C(=O)O)c(F)c1C(=O)O.NC=O
InChIInChI=1S/C9H7FO4.CH3NO/c1-4-2-3-5(8(11)12)7(10)6(4)9(13)14;2-1-3/h2-3H,1H3,(H,11,12)(H,13,14);1H,(H2,2,3)
InChIKeyXICRNLIAUKHWOY-UHFFFAOYSA-N
MW243.19 g/mol
LogP0.63
Rot. Bonds2

About 2-fluoro-4-methylbenzene-1,3-dicarboxylic acid;formamide

2-fluoro-4-methylbenzene-1,3-dicarboxylic acid;formamide (PubChem CID 174895281) has the molecular formula C10H10FNO5 and a molecular weight of 243.19 g/mol. Its IUPAC name is 2-fluoro-4-methylbenzene-1,3-dicarboxylic acid;formamide.

Molecular Properties

Compound Name2-fluoro-4-methylbenzene-1,3-dicarboxylic acid;formamide
PubChem CID174895281
Molecular FormulaC10H10FNO5
Molecular Weight243.19 g/mol
Exact Mass243.05
IUPAC Name2-fluoro-4-methylbenzene-1,3-dicarboxylic acid;formamide
SMILESCc1ccc(C(=O)O)c(F)c1C(=O)O.NC=O
InChIInChI=1S/C9H7FO4.CH3NO/c1-4-2-3-5(8(11)12)7(10)6(4)9(13)14;2-1-3/h2-3H,1H3,(H,11,12)(H,13,14);1H,(H2,2,3)
InChIKeyXICRNLIAUKHWOY-UHFFFAOYSA-N
XLogP0.63
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.19
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-3,4-dimethylbenzoic acid
CID 58240541
3-fluoro-2-formyl-6-methylbenzoic acid
CID 170904709
2,3-difluoro-4-methylbenzenesulfonamide;2,3-difluoro-4-sulfamoylbenzoic acid
CID 167706684
cyclohexane;2,4-dimethylbenzene-1,3-dicarboxylic acid
CID 67877311
3-carbamoyl-2,4-difluorobenzoic acid
CID 151336938
2-ethoxycarbonyl-4-methylbenzene-1,3-dicarboxylic acid
CID 157327254
3-hydroxy-4-methylphthalic acid
CID 139814560
ethane;2-fluoro-3-methylbenzoic acid
CID 145191844
2-ethyl-4-methylbenzene-1,3-dicarboxylic acid
CID 150018271
3-fluoro-2-hydroxy-6-methylbenzoic acid
CID 64855766
4-carbamoyl-3-fluoro-2-methylbenzoic acid
CID 165441853
4-formyl-3,5-dimethylphthalic acid
CID 121217143

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methylbenzene-1,3-dicarboxylic acid;formamide?
The IUPAC name of 2-fluoro-4-methylbenzene-1,3-dicarboxylic acid;formamide (CID 174895281) is 2-fluoro-4-methylbenzene-1,3-dicarboxylic acid;formamide.
What is the SMILES notation for 2-fluoro-4-methylbenzene-1,3-dicarboxylic acid;formamide?
The canonical SMILES for 2-fluoro-4-methylbenzene-1,3-dicarboxylic acid;formamide is Cc1ccc(C(=O)O)c(F)c1C(=O)O.NC=O.
What is the InChIKey of 2-fluoro-4-methylbenzene-1,3-dicarboxylic acid;formamide?
The InChIKey is XICRNLIAUKHWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FO4.CH3NO/c1-4-2-3-5(8(11)12)7(10)6(4)9(13)14;2-1-3/h2-3H,1H3,(H,11,12)(H,13,14);1H,(H2,2,3).
What are the key properties of 2-fluoro-4-methylbenzene-1,3-dicarboxylic acid;formamide?
2-fluoro-4-methylbenzene-1,3-dicarboxylic acid;formamide has a molecular weight of 243.19 g/mol, XLogP of 0.63, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methylbenzene-1,3-dicarboxylic acid;formamide is sourced from PubChem (CID 174895281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).