pentalene-1,3-diol

C8H6O2 — CID 175582324

IUPACpentalene-1,3-diol
SMILESOC1=CC(O)=C2C=CC=C12
InChIInChI=1S/C8H6O2/c9-7-4-8(10)6-3-1-2-5(6)7/h1-4,9-10H
InChIKeyNONNQSNUYPREDC-UHFFFAOYSA-N
MW134.13 g/mol
LogP1.75
Rot. Bonds

About pentalene-1,3-diol

pentalene-1,3-diol (PubChem CID 175582324) has the molecular formula C8H6O2 and a molecular weight of 134.13 g/mol. Its IUPAC name is pentalene-1,3-diol.

Molecular Properties

Compound Namepentalene-1,3-diol
PubChem CID175582324
Molecular FormulaC8H6O2
Molecular Weight134.13 g/mol
Exact Mass134.04
IUPAC Namepentalene-1,3-diol
SMILESOC1=CC(O)=C2C=CC=C12
InChIInChI=1S/C8H6O2/c9-7-4-8(10)6-3-1-2-5(6)7/h1-4,9-10H
InChIKeyNONNQSNUYPREDC-UHFFFAOYSA-N
XLogP1.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.13
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-dimethylpentalene-1-sulfonic acid
CID 175271351
1,2,3-trimethylpentalene
CID 166793534
4-hydroxynaphthalene-2,6-dione
CID 138676870
1-(3-cycloprop-2-en-1-ylidenecyclopropen-1-yl)-5-methylidenecyclopenta-1,3-diene
CID 101113011
1H-benzo[7]annulene-1,5-diol
CID 146382501
4-hydroxy-8H-quinolin-2-one
CID 91844576
(2,3-dimethylpentalen-1-yl) 2-methylprop-2-enoate
CID 164546607
5H-cyclopenta[a]fluoren-4-one
CID 141447981
7-methyl-5-triethylsilyloxyspiro[5H-indene-6,1'-cyclopropane]-4-one
CID 10590510
bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaen-2-ol
CID 12859387
2-(7-thiophen-2-yl-2-bicyclo[4.4.1]undeca-1,3,5,7,9-pentaenyl)thiophene
CID 90219091
tricyclo[6.2.1.02,6]undeca-1,3,5,8(11),9-pentaene
CID 143781348

Frequently Asked Questions

What is the IUPAC name of pentalene-1,3-diol?
The IUPAC name of pentalene-1,3-diol (CID 175582324) is pentalene-1,3-diol.
What is the SMILES notation for pentalene-1,3-diol?
The canonical SMILES for pentalene-1,3-diol is OC1=CC(O)=C2C=CC=C12.
What is the InChIKey of pentalene-1,3-diol?
The InChIKey is NONNQSNUYPREDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O2/c9-7-4-8(10)6-3-1-2-5(6)7/h1-4,9-10H.
What are the key properties of pentalene-1,3-diol?
pentalene-1,3-diol has a molecular weight of 134.13 g/mol, XLogP of 1.75, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentalene-1,3-diol is sourced from PubChem (CID 175582324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).