3,4-diamino-5-phenylbenzene-1,2-diol

C12H12N2O2 — CID 22600953

IUPAC3,4-diamino-5-phenylbenzene-1,2-diol
SMILESNc1c(-c2ccccc2)cc(O)c(O)c1N
InChIInChI=1S/C12H12N2O2/c13-10-8(7-4-2-1-3-5-7)6-9(15)12(16)11(10)14/h1-6,15-16H,13-14H2
InChIKeyIANLBEAVZXVIFX-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.93
Rot. Bonds1

About 3,4-diamino-5-phenylbenzene-1,2-diol

3,4-diamino-5-phenylbenzene-1,2-diol (PubChem CID 22600953) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3,4-diamino-5-phenylbenzene-1,2-diol.

Molecular Properties

Compound Name3,4-diamino-5-phenylbenzene-1,2-diol
PubChem CID22600953
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name3,4-diamino-5-phenylbenzene-1,2-diol
SMILESNc1c(-c2ccccc2)cc(O)c(O)c1N
InChIInChI=1S/C12H12N2O2/c13-10-8(7-4-2-1-3-5-7)6-9(15)12(16)11(10)14/h1-6,15-16H,13-14H2
InChIKeyIANLBEAVZXVIFX-UHFFFAOYSA-N
XLogP1.93
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-5-phenylbenzene-1,2-diol?
The IUPAC name of 3,4-diamino-5-phenylbenzene-1,2-diol (CID 22600953) is 3,4-diamino-5-phenylbenzene-1,2-diol.
What is the SMILES notation for 3,4-diamino-5-phenylbenzene-1,2-diol?
The canonical SMILES for 3,4-diamino-5-phenylbenzene-1,2-diol is Nc1c(-c2ccccc2)cc(O)c(O)c1N.
What is the InChIKey of 3,4-diamino-5-phenylbenzene-1,2-diol?
The InChIKey is IANLBEAVZXVIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c13-10-8(7-4-2-1-3-5-7)6-9(15)12(16)11(10)14/h1-6,15-16H,13-14H2.
What are the key properties of 3,4-diamino-5-phenylbenzene-1,2-diol?
3,4-diamino-5-phenylbenzene-1,2-diol has a molecular weight of 216.24 g/mol, XLogP of 1.93, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-5-phenylbenzene-1,2-diol is sourced from PubChem (CID 22600953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).