9H-xanthene-3,5-diamine

C13H12N2O — CID 70452318

IUPAC9H-xanthene-3,5-diamine
SMILESNc1ccc2c(c1)Oc1c(N)cccc1C2
InChIInChI=1S/C13H12N2O/c14-10-5-4-8-6-9-2-1-3-11(15)13(9)16-12(8)7-10/h1-5,7H,6,14-15H2
InChIKeyBHHYVPFFIXRKGK-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.55
Rot. Bonds

About 9H-xanthene-3,5-diamine

9H-xanthene-3,5-diamine (PubChem CID 70452318) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 9H-xanthene-3,5-diamine.

Molecular Properties

Compound Name9H-xanthene-3,5-diamine
PubChem CID70452318
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name9H-xanthene-3,5-diamine
SMILESNc1ccc2c(c1)Oc1c(N)cccc1C2
InChIInChI=1S/C13H12N2O/c14-10-5-4-8-6-9-2-1-3-11(15)13(9)16-12(8)7-10/h1-5,7H,6,14-15H2
InChIKeyBHHYVPFFIXRKGK-UHFFFAOYSA-N
XLogP2.55
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9H-xanthene-3,5-diamine?
The IUPAC name of 9H-xanthene-3,5-diamine (CID 70452318) is 9H-xanthene-3,5-diamine.
What is the SMILES notation for 9H-xanthene-3,5-diamine?
The canonical SMILES for 9H-xanthene-3,5-diamine is Nc1ccc2c(c1)Oc1c(N)cccc1C2.
What is the InChIKey of 9H-xanthene-3,5-diamine?
The InChIKey is BHHYVPFFIXRKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O/c14-10-5-4-8-6-9-2-1-3-11(15)13(9)16-12(8)7-10/h1-5,7H,6,14-15H2.
What are the key properties of 9H-xanthene-3,5-diamine?
9H-xanthene-3,5-diamine has a molecular weight of 212.25 g/mol, XLogP of 2.55, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-xanthene-3,5-diamine is sourced from PubChem (CID 70452318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).