benzene-1,2,3-triol;1,10-phenanthroline

C18H14N2O3 — CID 139198239

IUPACbenzene-1,2,3-triol;1,10-phenanthroline
SMILESOc1cccc(O)c1O.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C6H6O3/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;7-4-2-1-3-5(8)6(4)9/h1-8H;1-3,7-9H
InChIKeyCRYQCHDTXXJENS-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.59
Rot. Bonds

About benzene-1,2,3-triol;1,10-phenanthroline

benzene-1,2,3-triol;1,10-phenanthroline (PubChem CID 139198239) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is benzene-1,2,3-triol;1,10-phenanthroline.

Molecular Properties

Compound Namebenzene-1,2,3-triol;1,10-phenanthroline
PubChem CID139198239
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Namebenzene-1,2,3-triol;1,10-phenanthroline
SMILESOc1cccc(O)c1O.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C6H6O3/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;7-4-2-1-3-5(8)6(4)9/h1-8H;1-3,7-9H
InChIKeyCRYQCHDTXXJENS-UHFFFAOYSA-N
XLogP3.59
TPSA86.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of benzene-1,2,3-triol;1,10-phenanthroline?
The IUPAC name of benzene-1,2,3-triol;1,10-phenanthroline (CID 139198239) is benzene-1,2,3-triol;1,10-phenanthroline.
What is the SMILES notation for benzene-1,2,3-triol;1,10-phenanthroline?
The canonical SMILES for benzene-1,2,3-triol;1,10-phenanthroline is Oc1cccc(O)c1O.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of benzene-1,2,3-triol;1,10-phenanthroline?
The InChIKey is CRYQCHDTXXJENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2.C6H6O3/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;7-4-2-1-3-5(8)6(4)9/h1-8H;1-3,7-9H.
What are the key properties of benzene-1,2,3-triol;1,10-phenanthroline?
benzene-1,2,3-triol;1,10-phenanthroline has a molecular weight of 306.32 g/mol, XLogP of 3.59, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,3-triol;1,10-phenanthroline is sourced from PubChem (CID 139198239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).