5-(3-isocyano-4-methoxyphenyl)-2,2-dimethylfuran-3-one

C14H13NO3 — CID 59354800

IUPAC5-(3-isocyano-4-methoxyphenyl)-2,2-dimethylfuran-3-one
SMILES[C-]#[N+]c1cc(C2=CC(=O)C(C)(C)O2)ccc1OC
InChIInChI=1S/C14H13NO3/c1-14(2)13(16)8-12(18-14)9-5-6-11(17-4)10(7-9)15-3/h5-8H,1-2,4H3
InChIKeyMUXLRWIRQVETSH-UHFFFAOYSA-N
MW243.26 g/mol
LogP2.96
Rot. Bonds2

About 5-(3-isocyano-4-methoxyphenyl)-2,2-dimethylfuran-3-one

5-(3-isocyano-4-methoxyphenyl)-2,2-dimethylfuran-3-one (PubChem CID 59354800) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 5-(3-isocyano-4-methoxyphenyl)-2,2-dimethylfuran-3-one.

Molecular Properties

Compound Name5-(3-isocyano-4-methoxyphenyl)-2,2-dimethylfuran-3-one
PubChem CID59354800
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name5-(3-isocyano-4-methoxyphenyl)-2,2-dimethylfuran-3-one
SMILES[C-]#[N+]c1cc(C2=CC(=O)C(C)(C)O2)ccc1OC
InChIInChI=1S/C14H13NO3/c1-14(2)13(16)8-12(18-14)9-5-6-11(17-4)10(7-9)15-3/h5-8H,1-2,4H3
InChIKeyMUXLRWIRQVETSH-UHFFFAOYSA-N
XLogP2.96
TPSA39.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-6,6-dimethylpyran-2,5-dione
CID 130027764
2-isocyano-1-methoxy-4-(trifluoromethyl)benzene
CID 66524021
1-isocyano-2-methoxybenzene
CID 583673
3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1-methyl-1-thiophen-2-ylisochromene
CID 15358081
3-(3,4-diethoxyphenyl)-6,7-dimethoxy-1-methyl-1-phenylisochromene
CID 132779363
2-(3-isocyano-4-methoxyphenyl)-5-[(4-methoxy-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole
CID 159875924
3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1-propylisochromene-1-carbonitrile
CID 132765956
6,7-dimethoxy-3-(4-methoxyphenyl)-1-methyl-1-phenylisochromene
CID 132765787
4-isocyano-2,5-dimethoxybenzonitrile
CID 59538836
5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 10334619
6-isocyano-7-methoxynaphthalen-1-ol
CID 140901332
1-ethyl-6,7-dimethoxy-1-methyl-3-(4-propoxyphenyl)isochromene
CID 132777790

Frequently Asked Questions

What is the IUPAC name of 5-(3-isocyano-4-methoxyphenyl)-2,2-dimethylfuran-3-one?
The IUPAC name of 5-(3-isocyano-4-methoxyphenyl)-2,2-dimethylfuran-3-one (CID 59354800) is 5-(3-isocyano-4-methoxyphenyl)-2,2-dimethylfuran-3-one.
What is the SMILES notation for 5-(3-isocyano-4-methoxyphenyl)-2,2-dimethylfuran-3-one?
The canonical SMILES for 5-(3-isocyano-4-methoxyphenyl)-2,2-dimethylfuran-3-one is [C-]#[N+]c1cc(C2=CC(=O)C(C)(C)O2)ccc1OC.
What is the InChIKey of 5-(3-isocyano-4-methoxyphenyl)-2,2-dimethylfuran-3-one?
The InChIKey is MUXLRWIRQVETSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c1-14(2)13(16)8-12(18-14)9-5-6-11(17-4)10(7-9)15-3/h5-8H,1-2,4H3.
What are the key properties of 5-(3-isocyano-4-methoxyphenyl)-2,2-dimethylfuran-3-one?
5-(3-isocyano-4-methoxyphenyl)-2,2-dimethylfuran-3-one has a molecular weight of 243.26 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-isocyano-4-methoxyphenyl)-2,2-dimethylfuran-3-one is sourced from PubChem (CID 59354800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).