3-chloro-2-fluoro-5,6-dihydroxybenzonitrile

C7H3ClFNO2 — CID 117280912

IUPAC3-chloro-2-fluoro-5,6-dihydroxybenzonitrile
SMILESN#Cc1c(O)c(O)cc(Cl)c1F
InChIInChI=1S/C7H3ClFNO2/c8-4-1-5(11)7(12)3(2-10)6(4)9/h1,11-12H
InChIKeyQARKSLPRCJJOBE-UHFFFAOYSA-N
MW187.56 g/mol
LogP1.76
Rot. Bonds

About 3-chloro-2-fluoro-5,6-dihydroxybenzonitrile

3-chloro-2-fluoro-5,6-dihydroxybenzonitrile (PubChem CID 117280912) has the molecular formula C7H3ClFNO2 and a molecular weight of 187.56 g/mol. Its IUPAC name is 3-chloro-2-fluoro-5,6-dihydroxybenzonitrile.

Molecular Properties

Compound Name3-chloro-2-fluoro-5,6-dihydroxybenzonitrile
PubChem CID117280912
Molecular FormulaC7H3ClFNO2
Molecular Weight187.56 g/mol
Exact Mass186.98
IUPAC Name3-chloro-2-fluoro-5,6-dihydroxybenzonitrile
SMILESN#Cc1c(O)c(O)cc(Cl)c1F
InChIInChI=1S/C7H3ClFNO2/c8-4-1-5(11)7(12)3(2-10)6(4)9/h1,11-12H
InChIKeyQARKSLPRCJJOBE-UHFFFAOYSA-N
XLogP1.76
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.56
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-dichloro-3,4-dihydroxybenzonitrile
CID 45092966
2-bromo-3,5-dichloro-6-fluorobenzonitrile
CID 169336315
4,5-dihydroxy-2-(3,4,5-trifluorophenyl)benzene-1,3-dicarbonitrile
CID 90015593
5-chloro-4-fluoro-3-[(hydroxyamino)methyl]benzene-1,2-diol
CID 117296925
3-bromo-2,5-difluoro-6-hydroxybenzonitrile
CID 117339712
3,6-difluoro-2-hydroxybenzonitrile
CID 45083150
2-chloro-6-fluoro-3-hydroxybenzonitrile
CID 83410418
2,3,5-trichloro-4-fluorophenol
CID 142663358
5-chloro-4-fluoro-3-methoxybenzene-1,2-diol
CID 84664376
3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
CID 177336776
5-chloro-6-fluoro-1-benzothiophene-7-carbonitrile
CID 130884091
2,5-dichloro-4-fluorophenol
CID 3535760

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-5,6-dihydroxybenzonitrile?
The IUPAC name of 3-chloro-2-fluoro-5,6-dihydroxybenzonitrile (CID 117280912) is 3-chloro-2-fluoro-5,6-dihydroxybenzonitrile.
What is the SMILES notation for 3-chloro-2-fluoro-5,6-dihydroxybenzonitrile?
The canonical SMILES for 3-chloro-2-fluoro-5,6-dihydroxybenzonitrile is N#Cc1c(O)c(O)cc(Cl)c1F.
What is the InChIKey of 3-chloro-2-fluoro-5,6-dihydroxybenzonitrile?
The InChIKey is QARKSLPRCJJOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClFNO2/c8-4-1-5(11)7(12)3(2-10)6(4)9/h1,11-12H.
What are the key properties of 3-chloro-2-fluoro-5,6-dihydroxybenzonitrile?
3-chloro-2-fluoro-5,6-dihydroxybenzonitrile has a molecular weight of 187.56 g/mol, XLogP of 1.76, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-5,6-dihydroxybenzonitrile is sourced from PubChem (CID 117280912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).