1-(3-hydroxy-6-methylnaphthalen-2-yl)ethanone;2-imino-8-methylbenzo[g]chromene-3-carbonitrile

C28H22N2O3 — CID 161041413

IUPAC1-(3-hydroxy-6-methylnaphthalen-2-yl)ethanone;2-imino-8-methylbenzo[g]chromene-3-carbonitrile
SMILESCC(=O)c1cc2ccc(C)cc2cc1O.[H]/N=c1\oc2cc3cc(C)ccc3cc2cc1C#N
InChIInChI=1S/C15H10N2O.C13H12O2/c1-9-2-3-10-5-12-6-13(8-16)15(17)18-14(12)7-11(10)4-9;1-8-3-4-10-6-12(9(2)14)13(15)7-11(10)5-8/h2-7,17H,1H3;3-7,15H,1-2H3/b17-15-;
InChIKeyUAXVXAIDFYBWIB-NYDCQJDFSA-N
MW434.50 g/mol
LogP6.30
Rot. Bonds1

About 1-(3-hydroxy-6-methylnaphthalen-2-yl)ethanone;2-imino-8-methylbenzo[g]chromene-3-carbonitrile

1-(3-hydroxy-6-methylnaphthalen-2-yl)ethanone;2-imino-8-methylbenzo[g]chromene-3-carbonitrile (PubChem CID 161041413) has the molecular formula C28H22N2O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 1-(3-hydroxy-6-methylnaphthalen-2-yl)ethanone;2-imino-8-methylbenzo[g]chromene-3-carbonitrile.

Molecular Properties

Compound Name1-(3-hydroxy-6-methylnaphthalen-2-yl)ethanone;2-imino-8-methylbenzo[g]chromene-3-carbonitrile
PubChem CID161041413
Molecular FormulaC28H22N2O3
Molecular Weight434.50 g/mol
Exact Mass434.16
IUPAC Name1-(3-hydroxy-6-methylnaphthalen-2-yl)ethanone;2-imino-8-methylbenzo[g]chromene-3-carbonitrile
SMILESCC(=O)c1cc2ccc(C)cc2cc1O.[H]/N=c1\oc2cc3cc(C)ccc3cc2cc1C#N
InChIInChI=1S/C15H10N2O.C13H12O2/c1-9-2-3-10-5-12-6-13(8-16)15(17)18-14(12)7-11(10)4-9;1-8-3-4-10-6-12(9(2)14)13(15)7-11(10)5-8/h2-7,17H,1H3;3-7,15H,1-2H3/b17-15-;
InChIKeyUAXVXAIDFYBWIB-NYDCQJDFSA-N
XLogP6.30
TPSA98.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 1-(3-hydroxy-6-methylnaphthalen-2-yl)ethanone;2-imino-8-methylbenzo[g]chromene-3-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-6-methylnaphthalen-2-yl)ethanone;2-imino-8-methylbenzo[g]chromene-3-carbonitrile?
The IUPAC name of 1-(3-hydroxy-6-methylnaphthalen-2-yl)ethanone;2-imino-8-methylbenzo[g]chromene-3-carbonitrile (CID 161041413) is 1-(3-hydroxy-6-methylnaphthalen-2-yl)ethanone;2-imino-8-methylbenzo[g]chromene-3-carbonitrile.
What is the SMILES notation for 1-(3-hydroxy-6-methylnaphthalen-2-yl)ethanone;2-imino-8-methylbenzo[g]chromene-3-carbonitrile?
The canonical SMILES for 1-(3-hydroxy-6-methylnaphthalen-2-yl)ethanone;2-imino-8-methylbenzo[g]chromene-3-carbonitrile is CC(=O)c1cc2ccc(C)cc2cc1O.[H]/N=c1\oc2cc3cc(C)ccc3cc2cc1C#N.
What is the InChIKey of 1-(3-hydroxy-6-methylnaphthalen-2-yl)ethanone;2-imino-8-methylbenzo[g]chromene-3-carbonitrile?
The InChIKey is UAXVXAIDFYBWIB-NYDCQJDFSA-N. The full InChI is InChI=1S/C15H10N2O.C13H12O2/c1-9-2-3-10-5-12-6-13(8-16)15(17)18-14(12)7-11(10)4-9;1-8-3-4-10-6-12(9(2)14)13(15)7-11(10)5-8/h2-7,17H,1H3;3-7,15H,1-2H3/b17-15-;.
What are the key properties of 1-(3-hydroxy-6-methylnaphthalen-2-yl)ethanone;2-imino-8-methylbenzo[g]chromene-3-carbonitrile?
1-(3-hydroxy-6-methylnaphthalen-2-yl)ethanone;2-imino-8-methylbenzo[g]chromene-3-carbonitrile has a molecular weight of 434.50 g/mol, XLogP of 6.30, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-6-methylnaphthalen-2-yl)ethanone;2-imino-8-methylbenzo[g]chromene-3-carbonitrile is sourced from PubChem (CID 161041413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).