chrysene-3,4-diol

C18H12O2 — CID 23622151

IUPACchrysene-3,4-diol
SMILESOc1ccc2ccc3c4ccccc4ccc3c2c1O
InChIInChI=1S/C18H12O2/c19-16-10-7-12-6-8-14-13-4-2-1-3-11(13)5-9-15(14)17(12)18(16)20/h1-10,19-20H
InChIKeyUGKFHEQQQKMGGB-UHFFFAOYSA-N
MW260.29 g/mol
LogP4.56
Rot. Bonds

About chrysene-3,4-diol

chrysene-3,4-diol (PubChem CID 23622151) has the molecular formula C18H12O2 and a molecular weight of 260.29 g/mol. Its IUPAC name is chrysene-3,4-diol.

Molecular Properties

Compound Namechrysene-3,4-diol
PubChem CID23622151
Molecular FormulaC18H12O2
Molecular Weight260.29 g/mol
Exact Mass260.08
IUPAC Namechrysene-3,4-diol
SMILESOc1ccc2ccc3c4ccccc4ccc3c2c1O
InChIInChI=1S/C18H12O2/c19-16-10-7-12-6-8-14-13-4-2-1-3-11(13)5-9-15(14)17(12)18(16)20/h1-10,19-20H
InChIKeyUGKFHEQQQKMGGB-UHFFFAOYSA-N
XLogP4.56
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

benzo[c]phenanthrene;chrysene
CID 161372898
naphthalene-1,2-diol;naphthalene-1,4-diol
CID 157322625
hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21,23,25-tridecaen-19-ol
CID 126662128
phenanthrene;pyrene;triphenylene
CID 162115949
chrysene;iron
CID 157379031
acetic acid;benzo[a]anthracene-1,2-diol
CID 57354146
benzene-1,2-diol;perylene
CID 175494116
benzo[e]pyrene
CID 9128
benzo[c]phenanthrene;tris(triphenylene)
CID 157372160
ethene;picene
CID 175286520
2-chlorophenanthren-1-ol
CID 88831797
chrysene;icosakis(2-methylpropane);perylene;phenanthrene;pyrene;triphenylene
CID 162052721

Frequently Asked Questions

What is the IUPAC name of chrysene-3,4-diol?
The IUPAC name of chrysene-3,4-diol (CID 23622151) is chrysene-3,4-diol.
What is the SMILES notation for chrysene-3,4-diol?
The canonical SMILES for chrysene-3,4-diol is Oc1ccc2ccc3c4ccccc4ccc3c2c1O.
What is the InChIKey of chrysene-3,4-diol?
The InChIKey is UGKFHEQQQKMGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O2/c19-16-10-7-12-6-8-14-13-4-2-1-3-11(13)5-9-15(14)17(12)18(16)20/h1-10,19-20H.
What are the key properties of chrysene-3,4-diol?
chrysene-3,4-diol has a molecular weight of 260.29 g/mol, XLogP of 4.56, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chrysene-3,4-diol is sourced from PubChem (CID 23622151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).