benzene;2-fluoro-5-methylbenzene-1,3-dicarboxylic acid;isocyanic acid

C16H14FNO5 — CID 174576861

IUPACbenzene;2-fluoro-5-methylbenzene-1,3-dicarboxylic acid;isocyanic acid
SMILESCc1cc(C(=O)O)c(F)c(C(=O)O)c1.N=C=O.c1ccccc1
InChIInChI=1S/C9H7FO4.C6H6.CHNO/c1-4-2-5(8(11)12)7(10)6(3-4)9(13)14;1-2-4-6-5-3-1;2-1-3/h2-3H,1H3,(H,11,12)(H,13,14);1-6H;2H
InChIKeyPKLSJZMMTDGJDL-UHFFFAOYSA-N
MW319.29 g/mol
LogP3.12
Rot. Bonds2

About benzene;2-fluoro-5-methylbenzene-1,3-dicarboxylic acid;isocyanic acid

benzene;2-fluoro-5-methylbenzene-1,3-dicarboxylic acid;isocyanic acid (PubChem CID 174576861) has the molecular formula C16H14FNO5 and a molecular weight of 319.29 g/mol. Its IUPAC name is benzene;2-fluoro-5-methylbenzene-1,3-dicarboxylic acid;isocyanic acid.

Molecular Properties

Compound Namebenzene;2-fluoro-5-methylbenzene-1,3-dicarboxylic acid;isocyanic acid
PubChem CID174576861
Molecular FormulaC16H14FNO5
Molecular Weight319.29 g/mol
Exact Mass319.09
IUPAC Namebenzene;2-fluoro-5-methylbenzene-1,3-dicarboxylic acid;isocyanic acid
SMILESCc1cc(C(=O)O)c(F)c(C(=O)O)c1.N=C=O.c1ccccc1
InChIInChI=1S/C9H7FO4.C6H6.CHNO/c1-4-2-5(8(11)12)7(10)6(3-4)9(13)14;1-2-4-6-5-3-1;2-1-3/h2-3H,1H3,(H,11,12)(H,13,14);1-6H;2H
InChIKeyPKLSJZMMTDGJDL-UHFFFAOYSA-N
XLogP3.12
TPSA115.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-2-fluoro-5-methylbenzoic acid
CID 164892614
2-fluoro-5-methyl-3-propan-2-yloxybenzoic acid
CID 164893503
isocyanic acid;1,3,5-trimethylbenzene
CID 88740913
2,4,5-trifluoro-3-methylbenzoic acid
CID 11805514
3-fluoro-2-methyl-6-oxo-1H-pyridine-4-carboxylic acid
CID 82412213
5-cyano-2-fluoro-3-methylbenzoic acid
CID 131072266
2,3-difluoro-4-hydroxy-5-methylbenzoic acid
CID 141463270
4-fluoro-5-methylbenzene-1,3-dicarboxylic acid
CID 151692716
2-fluoro-5-methylbenzene-1,3-dicarboxylic acid;1-phenylindole-3-carbaldehyde
CID 174503413
2,4-difluoro-5-isocyano-3-methylbenzoic acid
CID 59875259
2,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrrole-3-carboxylic acid
CID 115564074
2-fluorobenzoic acid;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene
CID 174398665

Frequently Asked Questions

What is the IUPAC name of benzene;2-fluoro-5-methylbenzene-1,3-dicarboxylic acid;isocyanic acid?
The IUPAC name of benzene;2-fluoro-5-methylbenzene-1,3-dicarboxylic acid;isocyanic acid (CID 174576861) is benzene;2-fluoro-5-methylbenzene-1,3-dicarboxylic acid;isocyanic acid.
What is the SMILES notation for benzene;2-fluoro-5-methylbenzene-1,3-dicarboxylic acid;isocyanic acid?
The canonical SMILES for benzene;2-fluoro-5-methylbenzene-1,3-dicarboxylic acid;isocyanic acid is Cc1cc(C(=O)O)c(F)c(C(=O)O)c1.N=C=O.c1ccccc1.
What is the InChIKey of benzene;2-fluoro-5-methylbenzene-1,3-dicarboxylic acid;isocyanic acid?
The InChIKey is PKLSJZMMTDGJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FO4.C6H6.CHNO/c1-4-2-5(8(11)12)7(10)6(3-4)9(13)14;1-2-4-6-5-3-1;2-1-3/h2-3H,1H3,(H,11,12)(H,13,14);1-6H;2H.
What are the key properties of benzene;2-fluoro-5-methylbenzene-1,3-dicarboxylic acid;isocyanic acid?
benzene;2-fluoro-5-methylbenzene-1,3-dicarboxylic acid;isocyanic acid has a molecular weight of 319.29 g/mol, XLogP of 3.12, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2-fluoro-5-methylbenzene-1,3-dicarboxylic acid;isocyanic acid is sourced from PubChem (CID 174576861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).