(4E)-4-hydroxyimino-2-isoquinolin-3-ylchromen-6-ol

C18H12N2O3 — CID 136503381

IUPAC(4E)-4-hydroxyimino-2-isoquinolin-3-ylchromen-6-ol
SMILESO/N=c1\cc(-c2cc3ccccc3cn2)oc2ccc(O)cc12
InChIInChI=1S/C18H12N2O3/c21-13-5-6-17-14(8-13)15(20-22)9-18(23-17)16-7-11-3-1-2-4-12(11)10-19-16/h1-10,21-22H/b20-15+
InChIKeyWBZJMQUWGPTGQH-HMMYKYKNSA-N
MW304.31 g/mol
LogP3.64
Rot. Bonds1

About (4E)-4-hydroxyimino-2-isoquinolin-3-ylchromen-6-ol

(4E)-4-hydroxyimino-2-isoquinolin-3-ylchromen-6-ol (PubChem CID 136503381) has the molecular formula C18H12N2O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is (4E)-4-hydroxyimino-2-isoquinolin-3-ylchromen-6-ol.

Molecular Properties

Compound Name(4E)-4-hydroxyimino-2-isoquinolin-3-ylchromen-6-ol
PubChem CID136503381
Molecular FormulaC18H12N2O3
Molecular Weight304.31 g/mol
Exact Mass304.08
IUPAC Name(4E)-4-hydroxyimino-2-isoquinolin-3-ylchromen-6-ol
SMILESO/N=c1\cc(-c2cc3ccccc3cn2)oc2ccc(O)cc12
InChIInChI=1S/C18H12N2O3/c21-13-5-6-17-14(8-13)15(20-22)9-18(23-17)16-7-11-3-1-2-4-12(11)10-19-16/h1-10,21-22H/b20-15+
InChIKeyWBZJMQUWGPTGQH-HMMYKYKNSA-N
XLogP3.64
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-hydroxyimino-2-isoquinolin-3-ylchromen-6-ol?
The IUPAC name of (4E)-4-hydroxyimino-2-isoquinolin-3-ylchromen-6-ol (CID 136503381) is (4E)-4-hydroxyimino-2-isoquinolin-3-ylchromen-6-ol.
What is the SMILES notation for (4E)-4-hydroxyimino-2-isoquinolin-3-ylchromen-6-ol?
The canonical SMILES for (4E)-4-hydroxyimino-2-isoquinolin-3-ylchromen-6-ol is O/N=c1\cc(-c2cc3ccccc3cn2)oc2ccc(O)cc12.
What is the InChIKey of (4E)-4-hydroxyimino-2-isoquinolin-3-ylchromen-6-ol?
The InChIKey is WBZJMQUWGPTGQH-HMMYKYKNSA-N. The full InChI is InChI=1S/C18H12N2O3/c21-13-5-6-17-14(8-13)15(20-22)9-18(23-17)16-7-11-3-1-2-4-12(11)10-19-16/h1-10,21-22H/b20-15+.
What are the key properties of (4E)-4-hydroxyimino-2-isoquinolin-3-ylchromen-6-ol?
(4E)-4-hydroxyimino-2-isoquinolin-3-ylchromen-6-ol has a molecular weight of 304.31 g/mol, XLogP of 3.64, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-hydroxyimino-2-isoquinolin-3-ylchromen-6-ol is sourced from PubChem (CID 136503381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).