4-(3-hydroxyprop-1-ynyl)benzene-1,2-diol

C9H8O3 — CID 169484709

IUPAC4-(3-hydroxyprop-1-ynyl)benzene-1,2-diol
SMILESOCC#Cc1ccc(O)c(O)c1
InChIInChI=1S/C9H8O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h3-4,6,10-12H,5H2
InChIKeyAOZGHFHMBDIXHO-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.44
Rot. Bonds

About 4-(3-hydroxyprop-1-ynyl)benzene-1,2-diol

4-(3-hydroxyprop-1-ynyl)benzene-1,2-diol (PubChem CID 169484709) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is 4-(3-hydroxyprop-1-ynyl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(3-hydroxyprop-1-ynyl)benzene-1,2-diol
PubChem CID169484709
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name4-(3-hydroxyprop-1-ynyl)benzene-1,2-diol
SMILESOCC#Cc1ccc(O)c(O)c1
InChIInChI=1S/C9H8O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h3-4,6,10-12H,5H2
InChIKeyAOZGHFHMBDIXHO-UHFFFAOYSA-N
XLogP0.44
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-hydroxyprop-1-ynyl)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

2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 169485255
5-(3-hydroxyprop-1-ynyl)-2-nitrophenol
CID 169485357
methyl 2-hydroxy-5-(3-hydroxyprop-1-ynyl)benzoate
CID 169485432
methyl 2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoate
CID 169485443
2-tert-butyl-4-[4-(3-hydroxyprop-1-ynyl)phenyl]phenol
CID 155684013
7-(3-hydroxyprop-1-ynyl)naphthalen-2-ol
CID 169485557
3-(4-methoxy-3-methylphenyl)prop-2-yn-1-ol
CID 60799682
4-[(4R,5R)-5-(3,4-dihydroxyphenyl)-4,5-dihydroxypent-1-ynyl]benzene-1,2-diol
CID 75492724
4-(3-hydroxyprop-1-ynyl)-2-methylbenzaldehyde
CID 169484946
3-(4-aminophenyl)prop-2-yn-1-ol
CID 23345652
3-(4-fluorophenyl)prop-2-yn-1-ol
CID 2782698
3-[3-tert-butyl-4-(diethylamino)phenyl]prop-2-yn-1-ol
CID 68760955

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxyprop-1-ynyl)benzene-1,2-diol?
The IUPAC name of 4-(3-hydroxyprop-1-ynyl)benzene-1,2-diol (CID 169484709) is 4-(3-hydroxyprop-1-ynyl)benzene-1,2-diol.
What is the SMILES notation for 4-(3-hydroxyprop-1-ynyl)benzene-1,2-diol?
The canonical SMILES for 4-(3-hydroxyprop-1-ynyl)benzene-1,2-diol is OCC#Cc1ccc(O)c(O)c1.
What is the InChIKey of 4-(3-hydroxyprop-1-ynyl)benzene-1,2-diol?
The InChIKey is AOZGHFHMBDIXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h3-4,6,10-12H,5H2.
What are the key properties of 4-(3-hydroxyprop-1-ynyl)benzene-1,2-diol?
4-(3-hydroxyprop-1-ynyl)benzene-1,2-diol has a molecular weight of 164.16 g/mol, XLogP of 0.44, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxyprop-1-ynyl)benzene-1,2-diol is sourced from PubChem (CID 169484709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).