4-fluoro-3-(isocyanatomethyl)benzene-1,2-diol

C8H6FNO3 — CID 117279303

IUPAC4-fluoro-3-(isocyanatomethyl)benzene-1,2-diol
SMILESO=C=NCc1c(F)ccc(O)c1O
InChIInChI=1S/C8H6FNO3/c9-6-1-2-7(12)8(13)5(6)3-10-4-11/h1-2,12-13H,3H2
InChIKeyVKRWLZUZGUISRV-UHFFFAOYSA-N
MW183.14 g/mol
LogP1.07
Rot. Bonds2

About 4-fluoro-3-(isocyanatomethyl)benzene-1,2-diol

4-fluoro-3-(isocyanatomethyl)benzene-1,2-diol (PubChem CID 117279303) has the molecular formula C8H6FNO3 and a molecular weight of 183.14 g/mol. Its IUPAC name is 4-fluoro-3-(isocyanatomethyl)benzene-1,2-diol.

Molecular Properties

Compound Name4-fluoro-3-(isocyanatomethyl)benzene-1,2-diol
PubChem CID117279303
Molecular FormulaC8H6FNO3
Molecular Weight183.14 g/mol
Exact Mass183.03
IUPAC Name4-fluoro-3-(isocyanatomethyl)benzene-1,2-diol
SMILESO=C=NCc1c(F)ccc(O)c1O
InChIInChI=1S/C8H6FNO3/c9-6-1-2-7(12)8(13)5(6)3-10-4-11/h1-2,12-13H,3H2
InChIKeyVKRWLZUZGUISRV-UHFFFAOYSA-N
XLogP1.07
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.14
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 4-fluoro-3-(isocyanatomethyl)benzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-2-(isocyanatomethyl)phenol
CID 117279668
1,2,4,5-tetrafluoro-3-(isocyanatomethyl)benzene
CID 83402378
6-fluoro-7-(isocyanatomethyl)-1-benzofuran
CID 117282115
1-fluoro-2-(isocyanatomethyl)-3-methylsulfanylbenzene
CID 117286923
2,3,4-trifluoro-6-(isocyanatomethyl)phenol
CID 117291250
2-(isocyanatomethyl)phenol
CID 89330095
4-fluoro-3-(2-hydroxypropyl)benzene-1,2-diol
CID 117280369
2-fluoro-4-(isocyanatomethyl)-6-methoxyphenol
CID 117286578
2-(isocyanatomethyl)-1,3-dimethylbenzene
CID 13257749
8-(isocyanatomethyl)furo[2,3-f][1]benzofuran-4-ol
CID 117329813
2-(1-fluoroethyl)-4-(isocyanatomethyl)phenol
CID 117284995
3-[[4-[(2,6-difluoro-3-hydroxyphenyl)methyl-methylamino]butyl-methylamino]methyl]-2,4-difluorophenol
CID 167893226

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(isocyanatomethyl)benzene-1,2-diol?
The IUPAC name of 4-fluoro-3-(isocyanatomethyl)benzene-1,2-diol (CID 117279303) is 4-fluoro-3-(isocyanatomethyl)benzene-1,2-diol.
What is the SMILES notation for 4-fluoro-3-(isocyanatomethyl)benzene-1,2-diol?
The canonical SMILES for 4-fluoro-3-(isocyanatomethyl)benzene-1,2-diol is O=C=NCc1c(F)ccc(O)c1O.
What is the InChIKey of 4-fluoro-3-(isocyanatomethyl)benzene-1,2-diol?
The InChIKey is VKRWLZUZGUISRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNO3/c9-6-1-2-7(12)8(13)5(6)3-10-4-11/h1-2,12-13H,3H2.
What are the key properties of 4-fluoro-3-(isocyanatomethyl)benzene-1,2-diol?
4-fluoro-3-(isocyanatomethyl)benzene-1,2-diol has a molecular weight of 183.14 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(isocyanatomethyl)benzene-1,2-diol is sourced from PubChem (CID 117279303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).