4-(2-aminoethylamino)-6,7-dihydroxy-3-methylchromen-2-one

C12H14N2O4 — CID 160600227

IUPAC4-(2-aminoethylamino)-6,7-dihydroxy-3-methylchromen-2-one
SMILESCc1c(NCCN)c2cc(O)c(O)cc2oc1=O
InChIInChI=1S/C12H14N2O4/c1-6-11(14-3-2-13)7-4-8(15)9(16)5-10(7)18-12(6)17/h4-5,14-16H,2-3,13H2,1H3
InChIKeyREEDGXRWBFFEFF-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.88
Rot. Bonds3

About 4-(2-aminoethylamino)-6,7-dihydroxy-3-methylchromen-2-one

4-(2-aminoethylamino)-6,7-dihydroxy-3-methylchromen-2-one (PubChem CID 160600227) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 4-(2-aminoethylamino)-6,7-dihydroxy-3-methylchromen-2-one.

Molecular Properties

Compound Name4-(2-aminoethylamino)-6,7-dihydroxy-3-methylchromen-2-one
PubChem CID160600227
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name4-(2-aminoethylamino)-6,7-dihydroxy-3-methylchromen-2-one
SMILESCc1c(NCCN)c2cc(O)c(O)cc2oc1=O
InChIInChI=1S/C12H14N2O4/c1-6-11(14-3-2-13)7-4-8(15)9(16)5-10(7)18-12(6)17/h4-5,14-16H,2-3,13H2,1H3
InChIKeyREEDGXRWBFFEFF-UHFFFAOYSA-N
XLogP0.88
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethylamino)-6,7-dihydroxy-3-methylchromen-2-one?
The IUPAC name of 4-(2-aminoethylamino)-6,7-dihydroxy-3-methylchromen-2-one (CID 160600227) is 4-(2-aminoethylamino)-6,7-dihydroxy-3-methylchromen-2-one.
What is the SMILES notation for 4-(2-aminoethylamino)-6,7-dihydroxy-3-methylchromen-2-one?
The canonical SMILES for 4-(2-aminoethylamino)-6,7-dihydroxy-3-methylchromen-2-one is Cc1c(NCCN)c2cc(O)c(O)cc2oc1=O.
What is the InChIKey of 4-(2-aminoethylamino)-6,7-dihydroxy-3-methylchromen-2-one?
The InChIKey is REEDGXRWBFFEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-6-11(14-3-2-13)7-4-8(15)9(16)5-10(7)18-12(6)17/h4-5,14-16H,2-3,13H2,1H3.
What are the key properties of 4-(2-aminoethylamino)-6,7-dihydroxy-3-methylchromen-2-one?
4-(2-aminoethylamino)-6,7-dihydroxy-3-methylchromen-2-one has a molecular weight of 250.25 g/mol, XLogP of 0.88, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethylamino)-6,7-dihydroxy-3-methylchromen-2-one is sourced from PubChem (CID 160600227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).