bicyclo[3.1.0]hexa-1(6),2,4-triene;methanediol

C7H8O2 — CID 175364747

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;methanediol
SMILESOCO.c1cc2cc-2c1
InChIInChI=1S/C6H4.CH4O2/c1-2-5-4-6(5)3-1;2-1-3/h1-4H;2-3H,1H2
InChIKeyPVTPEEFLWRAVIJ-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.60
Rot. Bonds

About bicyclo[3.1.0]hexa-1(6),2,4-triene;methanediol

bicyclo[3.1.0]hexa-1(6),2,4-triene;methanediol (PubChem CID 175364747) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;methanediol.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;methanediol
PubChem CID175364747
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;methanediol
SMILESOCO.c1cc2cc-2c1
InChIInChI=1S/C6H4.CH4O2/c1-2-5-4-6(5)3-1;2-1-3/h1-4H;2-3H,1H2
InChIKeyPVTPEEFLWRAVIJ-UHFFFAOYSA-N
XLogP0.60
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

azane;bicyclo[3.1.0]hexa-1(6),2,4-triene;2-hydroxyacetamide
CID 22413927
bicyclo[3.1.0]hexa-1(6),2,4-triene;hydroiodide
CID 174338176
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethene;methanol
CID 174589601
CID 174404159
CID 174404159
bicyclo[3.1.0]hexa-1(6),2,4-triene;3-hydroxy-2-methylpropanoic acid
CID 175519098
2-aminoacetic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene
CID 118514056
1-phenyl-4-[3-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 12623236
1,4-bis[3-(3-phenylphenyl)phenyl]benzene
CID 123341500
1-(3-phenylphenyl)-3,5-bis[3-(3-phenylphenyl)phenyl]benzene
CID 177124488
3-[3,5-bis(3-hydroxyphenyl)phenyl]phenol
CID 14911479
[5-(hydroxymethyl)azulen-6-yl]methanol
CID 130131537
2-amino-3-hydroxypropanoic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene
CID 70461893

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;methanediol?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;methanediol (CID 175364747) is bicyclo[3.1.0]hexa-1(6),2,4-triene;methanediol.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;methanediol?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;methanediol is OCO.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;methanediol?
The InChIKey is PVTPEEFLWRAVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.CH4O2/c1-2-5-4-6(5)3-1;2-1-3/h1-4H;2-3H,1H2.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;methanediol?
bicyclo[3.1.0]hexa-1(6),2,4-triene;methanediol has a molecular weight of 124.14 g/mol, XLogP of 0.60, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;methanediol is sourced from PubChem (CID 175364747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).