3,5,7-trihydroxy-2-(3-iminocyclohexen-1-yl)chromen-4-one

C15H13NO5 — CID 137061580

IUPAC3,5,7-trihydroxy-2-(3-iminocyclohexen-1-yl)chromen-4-one
SMILES[H]/N=C1/C=C(c2oc3cc(O)cc(O)c3c(=O)c2O)CCC1
InChIInChI=1S/C15H13NO5/c16-8-3-1-2-7(4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h4-6,16-18,20H,1-3H2/b16-8+
InChIKeyCXGIGAGUBCJDMC-LZYBPNLTSA-N
MW287.27 g/mol
LogP2.50
Rot. Bonds1

About 3,5,7-trihydroxy-2-(3-iminocyclohexen-1-yl)chromen-4-one

3,5,7-trihydroxy-2-(3-iminocyclohexen-1-yl)chromen-4-one (PubChem CID 137061580) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 3,5,7-trihydroxy-2-(3-iminocyclohexen-1-yl)chromen-4-one.

Molecular Properties

Compound Name3,5,7-trihydroxy-2-(3-iminocyclohexen-1-yl)chromen-4-one
PubChem CID137061580
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name3,5,7-trihydroxy-2-(3-iminocyclohexen-1-yl)chromen-4-one
SMILES[H]/N=C1/C=C(c2oc3cc(O)cc(O)c3c(=O)c2O)CCC1
InChIInChI=1S/C15H13NO5/c16-8-3-1-2-7(4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h4-6,16-18,20H,1-3H2/b16-8+
InChIKeyCXGIGAGUBCJDMC-LZYBPNLTSA-N
XLogP2.50
TPSA114.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3,5,7-trihydroxy-2-(3-iminocyclohexen-1-yl)chromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 5281672
3,5,7-trihydroxy-2-phenylchromen-4-one
CID 162642124
3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;zinc
CID 175939811
6,8-dihydroxy-2,3-dihydro-1H-cyclopenta[b]chromen-9-one
CID 175943536
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;neodymium
CID 175525833
cobalt;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 174557156
3,5,7-trihydroxy-2-(4-iodophenyl)chromen-4-one
CID 10453329
actinium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 20670067
cyclohexane-1,2,3,4,5,6-hexol;2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 70292403
2-(4,5-dihydroxycyclohexa-1,5-dien-1-yl)-3,5,7-trihydroxychromen-4-one
CID 89353439
sodium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;chloride
CID 175300152
bis(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one);manganese(2+);dihydrate
CID 53494945

Frequently Asked Questions

What is the IUPAC name of 3,5,7-trihydroxy-2-(3-iminocyclohexen-1-yl)chromen-4-one?
The IUPAC name of 3,5,7-trihydroxy-2-(3-iminocyclohexen-1-yl)chromen-4-one (CID 137061580) is 3,5,7-trihydroxy-2-(3-iminocyclohexen-1-yl)chromen-4-one.
What is the SMILES notation for 3,5,7-trihydroxy-2-(3-iminocyclohexen-1-yl)chromen-4-one?
The canonical SMILES for 3,5,7-trihydroxy-2-(3-iminocyclohexen-1-yl)chromen-4-one is [H]/N=C1/C=C(c2oc3cc(O)cc(O)c3c(=O)c2O)CCC1.
What is the InChIKey of 3,5,7-trihydroxy-2-(3-iminocyclohexen-1-yl)chromen-4-one?
The InChIKey is CXGIGAGUBCJDMC-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H13NO5/c16-8-3-1-2-7(4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h4-6,16-18,20H,1-3H2/b16-8+.
What are the key properties of 3,5,7-trihydroxy-2-(3-iminocyclohexen-1-yl)chromen-4-one?
3,5,7-trihydroxy-2-(3-iminocyclohexen-1-yl)chromen-4-one has a molecular weight of 287.27 g/mol, XLogP of 2.50, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7-trihydroxy-2-(3-iminocyclohexen-1-yl)chromen-4-one is sourced from PubChem (CID 137061580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).