2,2-diethyl-6-isocyano-3H-chromen-4-one

C14H15NO2 — CID 159214413

IUPAC2,2-diethyl-6-isocyano-3H-chromen-4-one
SMILES[C-]#[N+]c1ccc2c(c1)C(=O)CC(CC)(CC)O2
InChIInChI=1S/C14H15NO2/c1-4-14(5-2)9-12(16)11-8-10(15-3)6-7-13(11)17-14/h6-8H,4-5,9H2,1-2H3
InChIKeyXQYRTBMPJHZHGF-UHFFFAOYSA-N
MW229.28 g/mol
LogP3.76
Rot. Bonds2

About 2,2-diethyl-6-isocyano-3H-chromen-4-one

2,2-diethyl-6-isocyano-3H-chromen-4-one (PubChem CID 159214413) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2,2-diethyl-6-isocyano-3H-chromen-4-one.

Molecular Properties

Compound Name2,2-diethyl-6-isocyano-3H-chromen-4-one
PubChem CID159214413
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name2,2-diethyl-6-isocyano-3H-chromen-4-one
SMILES[C-]#[N+]c1ccc2c(c1)C(=O)CC(CC)(CC)O2
InChIInChI=1S/C14H15NO2/c1-4-14(5-2)9-12(16)11-8-10(15-3)6-7-13(11)17-14/h6-8H,4-5,9H2,1-2H3
InChIKeyXQYRTBMPJHZHGF-UHFFFAOYSA-N
XLogP3.76
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;2,2-diethyl-6-isocyano-3H-chromen-4-one;(2,2-diethyl-4-oxo-3H-chromen-6-yl) formate
CID 159455381
2-ethyl-6-methoxy-2-(methoxymethyl)-3H-chromen-4-one
CID 114673860
2,2-diethyl-7-fluoro-3H-chromen-4-one
CID 67362507
6-bromo-2,2-diethyl-3H-chromen-4-one;2,2-diethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one
CID 162265916
6-[3-(4-acetylphenyl)cyclopenta-1,3-dien-1-yl]-2,2-diethyl-3H-chromen-4-one
CID 168858191
6-[3-(3-amino-4-nitrosophenyl)-1,2,4-oxadiazol-5-yl]-2,2-diethyl-3H-chromen-4-one
CID 170935966
(2S)-6-amino-2-ethyl-2-methyl-3H-chromen-4-one
CID 25417253
4-[5-[2-ethyl-2-(hydroxymethyl)-4-oxo-3H-chromen-6-yl]furan-3-yl]benzoic acid
CID 170027347
6-bromo-2-butyl-2-(methoxymethyl)-3H-chromen-4-one
CID 143944320
2-ethyl-6-methoxy-2-methyl-3H-chromen-4-one
CID 114673827
2,2-diethyl-5,7-dihydroxy-3H-chromen-4-one
CID 25094513
4-[5-(2,2-diethyl-4-oxo-3H-chromen-6-yl)-1,2,4-oxadiazol-3-yl]pyridine-2-sulfinic acid
CID 170935976

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-6-isocyano-3H-chromen-4-one?
The IUPAC name of 2,2-diethyl-6-isocyano-3H-chromen-4-one (CID 159214413) is 2,2-diethyl-6-isocyano-3H-chromen-4-one.
What is the SMILES notation for 2,2-diethyl-6-isocyano-3H-chromen-4-one?
The canonical SMILES for 2,2-diethyl-6-isocyano-3H-chromen-4-one is [C-]#[N+]c1ccc2c(c1)C(=O)CC(CC)(CC)O2.
What is the InChIKey of 2,2-diethyl-6-isocyano-3H-chromen-4-one?
The InChIKey is XQYRTBMPJHZHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-4-14(5-2)9-12(16)11-8-10(15-3)6-7-13(11)17-14/h6-8H,4-5,9H2,1-2H3.
What are the key properties of 2,2-diethyl-6-isocyano-3H-chromen-4-one?
2,2-diethyl-6-isocyano-3H-chromen-4-one has a molecular weight of 229.28 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-6-isocyano-3H-chromen-4-one is sourced from PubChem (CID 159214413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).