8-amino-2,3-dihydrochromen-4-one

C9H9NO2 — CID 68868383

IUPAC8-amino-2,3-dihydrochromen-4-one
SMILESNc1cccc2c1OCCC2=O
InChIInChI=1S/C9H9NO2/c10-7-3-1-2-6-8(11)4-5-12-9(6)7/h1-3H,4-5,10H2
InChIKeyMNTDTOWNMVZUMU-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.23
Rot. Bonds

About 8-amino-2,3-dihydrochromen-4-one

8-amino-2,3-dihydrochromen-4-one (PubChem CID 68868383) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 8-amino-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name8-amino-2,3-dihydrochromen-4-one
PubChem CID68868383
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name8-amino-2,3-dihydrochromen-4-one
SMILESNc1cccc2c1OCCC2=O
InChIInChI=1S/C9H9NO2/c10-7-3-1-2-6-8(11)4-5-12-9(6)7/h1-3H,4-5,10H2
InChIKeyMNTDTOWNMVZUMU-UHFFFAOYSA-N
XLogP1.23
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.23
H-Bond Donors ≤ 51
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 8-amino-2,3-dihydrochromen-4-one?
The IUPAC name of 8-amino-2,3-dihydrochromen-4-one (CID 68868383) is 8-amino-2,3-dihydrochromen-4-one.
What is the SMILES notation for 8-amino-2,3-dihydrochromen-4-one?
The canonical SMILES for 8-amino-2,3-dihydrochromen-4-one is Nc1cccc2c1OCCC2=O.
What is the InChIKey of 8-amino-2,3-dihydrochromen-4-one?
The InChIKey is MNTDTOWNMVZUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c10-7-3-1-2-6-8(11)4-5-12-9(6)7/h1-3H,4-5,10H2.
What are the key properties of 8-amino-2,3-dihydrochromen-4-one?
8-amino-2,3-dihydrochromen-4-one has a molecular weight of 163.18 g/mol, XLogP of 1.23, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-2,3-dihydrochromen-4-one is sourced from PubChem (CID 68868383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).