6-[(1S)-1,2-diaminoethyl]chromen-2-one

C11H12N2O2 — CID 66517252

IUPAC6-[(1S)-1,2-diaminoethyl]chromen-2-one
SMILESNC[C@@H](N)c1ccc2oc(=O)ccc2c1
InChIInChI=1S/C11H12N2O2/c12-6-9(13)7-1-3-10-8(5-7)2-4-11(14)15-10/h1-5,9H,6,12-13H2/t9-/m1/s1
InChIKeyGBAKOIJLFXKHPJ-SECBINFHSA-N
MW204.23 g/mol
LogP0.75
Rot. Bonds2

About 6-[(1S)-1,2-diaminoethyl]chromen-2-one

6-[(1S)-1,2-diaminoethyl]chromen-2-one (PubChem CID 66517252) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 6-[(1S)-1,2-diaminoethyl]chromen-2-one.

Molecular Properties

Compound Name6-[(1S)-1,2-diaminoethyl]chromen-2-one
PubChem CID66517252
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name6-[(1S)-1,2-diaminoethyl]chromen-2-one
SMILESNC[C@@H](N)c1ccc2oc(=O)ccc2c1
InChIInChI=1S/C11H12N2O2/c12-6-9(13)7-1-3-10-8(5-7)2-4-11(14)15-10/h1-5,9H,6,12-13H2/t9-/m1/s1
InChIKeyGBAKOIJLFXKHPJ-SECBINFHSA-N
XLogP0.75
TPSA82.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[(1S)-1,2-diaminoethyl]chromen-2-one 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 6-[(1S)-1,2-diaminoethyl]chromen-2-one?
The IUPAC name of 6-[(1S)-1,2-diaminoethyl]chromen-2-one (CID 66517252) is 6-[(1S)-1,2-diaminoethyl]chromen-2-one.
What is the SMILES notation for 6-[(1S)-1,2-diaminoethyl]chromen-2-one?
The canonical SMILES for 6-[(1S)-1,2-diaminoethyl]chromen-2-one is NC[C@@H](N)c1ccc2oc(=O)ccc2c1.
What is the InChIKey of 6-[(1S)-1,2-diaminoethyl]chromen-2-one?
The InChIKey is GBAKOIJLFXKHPJ-SECBINFHSA-N. The full InChI is InChI=1S/C11H12N2O2/c12-6-9(13)7-1-3-10-8(5-7)2-4-11(14)15-10/h1-5,9H,6,12-13H2/t9-/m1/s1.
What are the key properties of 6-[(1S)-1,2-diaminoethyl]chromen-2-one?
6-[(1S)-1,2-diaminoethyl]chromen-2-one has a molecular weight of 204.23 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1,2-diaminoethyl]chromen-2-one is sourced from PubChem (CID 66517252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).