3,6-diamino-2,3-dihydro-1H-inden-5-ol

C9H12N2O — CID 55294365

IUPAC3,6-diamino-2,3-dihydro-1H-inden-5-ol
SMILESNc1cc2c(cc1O)C(N)CC2
InChIInChI=1S/C9H12N2O/c10-7-2-1-5-3-8(11)9(12)4-6(5)7/h3-4,7,12H,1-2,10-11H2
InChIKeyULVGMIUDIFIWSF-UHFFFAOYSA-N
MW164.21 g/mol
LogP0.92
Rot. Bonds

About 3,6-diamino-2,3-dihydro-1H-inden-5-ol

3,6-diamino-2,3-dihydro-1H-inden-5-ol (PubChem CID 55294365) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 3,6-diamino-2,3-dihydro-1H-inden-5-ol.

Molecular Properties

Compound Name3,6-diamino-2,3-dihydro-1H-inden-5-ol
PubChem CID55294365
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name3,6-diamino-2,3-dihydro-1H-inden-5-ol
SMILESNc1cc2c(cc1O)C(N)CC2
InChIInChI=1S/C9H12N2O/c10-7-2-1-5-3-8(11)9(12)4-6(5)7/h3-4,7,12H,1-2,10-11H2
InChIKeyULVGMIUDIFIWSF-UHFFFAOYSA-N
XLogP0.92
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-2,3-dihydro-1H-inden-5-ol?
The IUPAC name of 3,6-diamino-2,3-dihydro-1H-inden-5-ol (CID 55294365) is 3,6-diamino-2,3-dihydro-1H-inden-5-ol.
What is the SMILES notation for 3,6-diamino-2,3-dihydro-1H-inden-5-ol?
The canonical SMILES for 3,6-diamino-2,3-dihydro-1H-inden-5-ol is Nc1cc2c(cc1O)C(N)CC2.
What is the InChIKey of 3,6-diamino-2,3-dihydro-1H-inden-5-ol?
The InChIKey is ULVGMIUDIFIWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c10-7-2-1-5-3-8(11)9(12)4-6(5)7/h3-4,7,12H,1-2,10-11H2.
What are the key properties of 3,6-diamino-2,3-dihydro-1H-inden-5-ol?
3,6-diamino-2,3-dihydro-1H-inden-5-ol has a molecular weight of 164.21 g/mol, XLogP of 0.92, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-2,3-dihydro-1H-inden-5-ol is sourced from PubChem (CID 55294365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).