5-methylbenzene-1,3-diol;phenazine

C31H24N4O2 — CID 139147346

IUPAC5-methylbenzene-1,3-diol;phenazine
SMILESCc1cc(O)cc(O)c1.c1ccc2nc3ccccc3nc2c1.c1ccc2nc3ccccc3nc2c1
InChIInChI=1S/2C12H8N2.C7H8O2/c2*1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-5-2-6(8)4-7(9)3-5/h2*1-8H;2-4,8-9H,1H3
InChIKeyHDBWRTCWOMXWJF-UHFFFAOYSA-N
MW484.56 g/mol
LogP6.97
Rot. Bonds

About 5-methylbenzene-1,3-diol;phenazine

5-methylbenzene-1,3-diol;phenazine (PubChem CID 139147346) has the molecular formula C31H24N4O2 and a molecular weight of 484.56 g/mol. Its IUPAC name is 5-methylbenzene-1,3-diol;phenazine.

Molecular Properties

Compound Name5-methylbenzene-1,3-diol;phenazine
PubChem CID139147346
Molecular FormulaC31H24N4O2
Molecular Weight484.56 g/mol
Exact Mass484.19
IUPAC Name5-methylbenzene-1,3-diol;phenazine
SMILESCc1cc(O)cc(O)c1.c1ccc2nc3ccccc3nc2c1.c1ccc2nc3ccccc3nc2c1
InChIInChI=1S/2C12H8N2.C7H8O2/c2*1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-5-2-6(8)4-7(9)3-5/h2*1-8H;2-4,8-9H,1H3
InChIKeyHDBWRTCWOMXWJF-UHFFFAOYSA-N
XLogP6.97
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methylbenzene-1,3-diol;phenazine?
The IUPAC name of 5-methylbenzene-1,3-diol;phenazine (CID 139147346) is 5-methylbenzene-1,3-diol;phenazine.
What is the SMILES notation for 5-methylbenzene-1,3-diol;phenazine?
The canonical SMILES for 5-methylbenzene-1,3-diol;phenazine is Cc1cc(O)cc(O)c1.c1ccc2nc3ccccc3nc2c1.c1ccc2nc3ccccc3nc2c1.
What is the InChIKey of 5-methylbenzene-1,3-diol;phenazine?
The InChIKey is HDBWRTCWOMXWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H8N2.C7H8O2/c2*1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-5-2-6(8)4-7(9)3-5/h2*1-8H;2-4,8-9H,1H3.
What are the key properties of 5-methylbenzene-1,3-diol;phenazine?
5-methylbenzene-1,3-diol;phenazine has a molecular weight of 484.56 g/mol, XLogP of 6.97, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylbenzene-1,3-diol;phenazine is sourced from PubChem (CID 139147346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).