2-methyl-2H-benzo[j]aceanthrylene-1,1-diol

C21H16O2 — CID 19993800

IUPAC2-methyl-2H-benzo[j]aceanthrylene-1,1-diol
SMILESCC1c2cccc3cc4c(ccc5ccccc54)c(c23)C1(O)O
InChIInChI=1S/C21H16O2/c1-12-15-8-4-6-14-11-18-16-7-3-2-5-13(16)9-10-17(18)20(19(14)15)21(12,22)23/h2-12,22-23H,1H3
InChIKeySQHXHINFTYSNIJ-UHFFFAOYSA-N
MW300.36 g/mol
LogP4.40
Rot. Bonds

About 2-methyl-2H-benzo[j]aceanthrylene-1,1-diol

2-methyl-2H-benzo[j]aceanthrylene-1,1-diol (PubChem CID 19993800) has the molecular formula C21H16O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-methyl-2H-benzo[j]aceanthrylene-1,1-diol.

Molecular Properties

Compound Name2-methyl-2H-benzo[j]aceanthrylene-1,1-diol
PubChem CID19993800
Molecular FormulaC21H16O2
Molecular Weight300.36 g/mol
Exact Mass300.12
IUPAC Name2-methyl-2H-benzo[j]aceanthrylene-1,1-diol
SMILESCC1c2cccc3cc4c(ccc5ccccc54)c(c23)C1(O)O
InChIInChI=1S/C21H16O2/c1-12-15-8-4-6-14-11-18-16-7-3-2-5-13(16)9-10-17(18)20(19(14)15)21(12,22)23/h2-12,22-23H,1H3
InChIKeySQHXHINFTYSNIJ-UHFFFAOYSA-N
XLogP4.40
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2H-benzo[j]aceanthrylene-1,1-diol?
The IUPAC name of 2-methyl-2H-benzo[j]aceanthrylene-1,1-diol (CID 19993800) is 2-methyl-2H-benzo[j]aceanthrylene-1,1-diol.
What is the SMILES notation for 2-methyl-2H-benzo[j]aceanthrylene-1,1-diol?
The canonical SMILES for 2-methyl-2H-benzo[j]aceanthrylene-1,1-diol is CC1c2cccc3cc4c(ccc5ccccc54)c(c23)C1(O)O.
What is the InChIKey of 2-methyl-2H-benzo[j]aceanthrylene-1,1-diol?
The InChIKey is SQHXHINFTYSNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O2/c1-12-15-8-4-6-14-11-18-16-7-3-2-5-13(16)9-10-17(18)20(19(14)15)21(12,22)23/h2-12,22-23H,1H3.
What are the key properties of 2-methyl-2H-benzo[j]aceanthrylene-1,1-diol?
2-methyl-2H-benzo[j]aceanthrylene-1,1-diol has a molecular weight of 300.36 g/mol, XLogP of 4.40, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2H-benzo[j]aceanthrylene-1,1-diol is sourced from PubChem (CID 19993800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).