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'}

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Related Compounds

6-[(1S)-1-amino-2,2,2-trifluoroethyl]chromen-2-one
CID 66511155
6-(1,2-diaminoethyl)-3H-1,3-benzoxazol-2-one
CID 116855514
6-chlorochromen-2-one
CID 16321
6-(2-oxochromen-6-yl)sulfonylchromen-2-one
CID 15353044
6-tert-butylchromen-2-one
CID 11171674
(1R)-1-(6-methoxynaphthalen-2-yl)ethane-1,2-diamine;hydrochloride
CID 171218891
N-(1-aminohexan-2-yl)-2-oxochromene-6-sulfonamide
CID 119992924
6-amino-7-(2-aminoethyl)chromen-2-one
CID 11615385
6,7-diethylchromen-2-one
CID 90255356
7-aminochromen-2-one;ethane
CID 166456004
6-(2-hydroxyethoxy)chromen-2-one
CID 89388659
6-methylchromen-2-one;sulfuryl dichloride
CID 174587429

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).