3-amino-4,7-dihydroxychromen-2-one

C9H7NO4 — CID 54691343

IUPAC3-amino-4,7-dihydroxychromen-2-one
SMILESNc1c(O)c2ccc(O)cc2oc1=O
InChIInChI=1S/C9H7NO4/c10-7-8(12)5-2-1-4(11)3-6(5)14-9(7)13/h1-3,11-12H,10H2
InChIKeyQVNNPTBCHMRANE-UHFFFAOYSA-N
MW193.16 g/mol
LogP0.79
Rot. Bonds

About 3-amino-4,7-dihydroxychromen-2-one

3-amino-4,7-dihydroxychromen-2-one (PubChem CID 54691343) has the molecular formula C9H7NO4 and a molecular weight of 193.16 g/mol. Its IUPAC name is 3-amino-4,7-dihydroxychromen-2-one.

Molecular Properties

Compound Name3-amino-4,7-dihydroxychromen-2-one
PubChem CID54691343
Molecular FormulaC9H7NO4
Molecular Weight193.16 g/mol
Exact Mass193.04
IUPAC Name3-amino-4,7-dihydroxychromen-2-one
SMILESNc1c(O)c2ccc(O)cc2oc1=O
InChIInChI=1S/C9H7NO4/c10-7-8(12)5-2-1-4(11)3-6(5)14-9(7)13/h1-3,11-12H,10H2
InChIKeyQVNNPTBCHMRANE-UHFFFAOYSA-N
XLogP0.79
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4,7-dihydroxychromen-2-one?
The IUPAC name of 3-amino-4,7-dihydroxychromen-2-one (CID 54691343) is 3-amino-4,7-dihydroxychromen-2-one.
What is the SMILES notation for 3-amino-4,7-dihydroxychromen-2-one?
The canonical SMILES for 3-amino-4,7-dihydroxychromen-2-one is Nc1c(O)c2ccc(O)cc2oc1=O.
What is the InChIKey of 3-amino-4,7-dihydroxychromen-2-one?
The InChIKey is QVNNPTBCHMRANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4/c10-7-8(12)5-2-1-4(11)3-6(5)14-9(7)13/h1-3,11-12H,10H2.
What are the key properties of 3-amino-4,7-dihydroxychromen-2-one?
3-amino-4,7-dihydroxychromen-2-one has a molecular weight of 193.16 g/mol, XLogP of 0.79, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,7-dihydroxychromen-2-one is sourced from PubChem (CID 54691343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).