3-(2-hydroxyethylamino)-7-propan-2-ylazulene-1,5-dione

C15H17NO3 — CID 86048581

IUPAC3-(2-hydroxyethylamino)-7-propan-2-ylazulene-1,5-dione
SMILESCC(C)c1cc2c(cc(=O)c1)C(NCCO)=CC2=O
InChIInChI=1S/C15H17NO3/c1-9(2)10-5-11(18)7-12-13(6-10)15(19)8-14(12)16-3-4-17/h5-9,16-17H,3-4H2,1-2H3
InChIKeyXYYXISGMNKVQRN-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.29
Rot. Bonds4

About 3-(2-hydroxyethylamino)-7-propan-2-ylazulene-1,5-dione

3-(2-hydroxyethylamino)-7-propan-2-ylazulene-1,5-dione (PubChem CID 86048581) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-(2-hydroxyethylamino)-7-propan-2-ylazulene-1,5-dione.

Molecular Properties

Compound Name3-(2-hydroxyethylamino)-7-propan-2-ylazulene-1,5-dione
PubChem CID86048581
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name3-(2-hydroxyethylamino)-7-propan-2-ylazulene-1,5-dione
SMILESCC(C)c1cc2c(cc(=O)c1)C(NCCO)=CC2=O
InChIInChI=1S/C15H17NO3/c1-9(2)10-5-11(18)7-12-13(6-10)15(19)8-14(12)16-3-4-17/h5-9,16-17H,3-4H2,1-2H3
InChIKeyXYYXISGMNKVQRN-UHFFFAOYSA-N
XLogP1.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(2-hydroxyethylamino)-7-propan-2-ylazulene-1,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethylamino)-7-propan-2-ylazulene-1,5-dione?
The IUPAC name of 3-(2-hydroxyethylamino)-7-propan-2-ylazulene-1,5-dione (CID 86048581) is 3-(2-hydroxyethylamino)-7-propan-2-ylazulene-1,5-dione.
What is the SMILES notation for 3-(2-hydroxyethylamino)-7-propan-2-ylazulene-1,5-dione?
The canonical SMILES for 3-(2-hydroxyethylamino)-7-propan-2-ylazulene-1,5-dione is CC(C)c1cc2c(cc(=O)c1)C(NCCO)=CC2=O.
What is the InChIKey of 3-(2-hydroxyethylamino)-7-propan-2-ylazulene-1,5-dione?
The InChIKey is XYYXISGMNKVQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-9(2)10-5-11(18)7-12-13(6-10)15(19)8-14(12)16-3-4-17/h5-9,16-17H,3-4H2,1-2H3.
What are the key properties of 3-(2-hydroxyethylamino)-7-propan-2-ylazulene-1,5-dione?
3-(2-hydroxyethylamino)-7-propan-2-ylazulene-1,5-dione has a molecular weight of 259.31 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylamino)-7-propan-2-ylazulene-1,5-dione is sourced from PubChem (CID 86048581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).