7-isocyano-4-methylchromen-2-one

C11H7NO2 — CID 12971176

IUPAC7-isocyano-4-methylchromen-2-one
SMILES[C-]#[N+]c1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C11H7NO2/c1-7-5-11(13)14-10-6-8(12-2)3-4-9(7)10/h3-6H,1H3
InChIKeyHVDUHXCYLSRWGF-UHFFFAOYSA-N
MW185.18 g/mol
LogP2.65
Rot. Bonds

About 7-isocyano-4-methylchromen-2-one

7-isocyano-4-methylchromen-2-one (PubChem CID 12971176) has the molecular formula C11H7NO2 and a molecular weight of 185.18 g/mol. Its IUPAC name is 7-isocyano-4-methylchromen-2-one.

Molecular Properties

Compound Name7-isocyano-4-methylchromen-2-one
PubChem CID12971176
Molecular FormulaC11H7NO2
Molecular Weight185.18 g/mol
Exact Mass185.05
IUPAC Name7-isocyano-4-methylchromen-2-one
SMILES[C-]#[N+]c1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C11H7NO2/c1-7-5-11(13)14-10-6-8(12-2)3-4-9(7)10/h3-6H,1H3
InChIKeyHVDUHXCYLSRWGF-UHFFFAOYSA-N
XLogP2.65
TPSA34.57 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 89064299
CID 89064299
4-methyl-7-(4-methylphenyl)chromen-2-one
CID 131978430
potassium trifluoro-(4-methyl-2-oxochromen-7-yl)boranuide
CID 170902365
sodium;hydride;7-hydroxy-4-methylchromen-2-one
CID 172995509
7-ethyl-4-methylchromen-2-one
CID 5160585
4-methyl-7-nitrosochromen-2-one
CID 122373464
bis(4-methyl-2-oxochromen-7-yl) sulfate
CID 15217418
4-methyl-7-methylsulfinylchromen-2-one
CID 162642075
7-(2,5-dimethylpyrrol-1-yl)-4-methylchromen-2-one
CID 102278578
7-hydroxy-4-methylchromen-2-one;sulfuric acid
CID 87147508
potassium (4-methyl-2-oxochromen-7-yl) sulfate
CID 5044226
ethene-1,1,2,2-tetracarbonitrile;7-hydroxy-4-methylchromen-2-one
CID 18475292

Frequently Asked Questions

What is the IUPAC name of 7-isocyano-4-methylchromen-2-one?
The IUPAC name of 7-isocyano-4-methylchromen-2-one (CID 12971176) is 7-isocyano-4-methylchromen-2-one.
What is the SMILES notation for 7-isocyano-4-methylchromen-2-one?
The canonical SMILES for 7-isocyano-4-methylchromen-2-one is [C-]#[N+]c1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of 7-isocyano-4-methylchromen-2-one?
The InChIKey is HVDUHXCYLSRWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO2/c1-7-5-11(13)14-10-6-8(12-2)3-4-9(7)10/h3-6H,1H3.
What are the key properties of 7-isocyano-4-methylchromen-2-one?
7-isocyano-4-methylchromen-2-one has a molecular weight of 185.18 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-isocyano-4-methylchromen-2-one is sourced from PubChem (CID 12971176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).