1-(2-isocyano-3,4-dihydro-2H-chromen-6-yl)ethanone

C12H11NO2 — CID 59035984

IUPAC1-(2-isocyano-3,4-dihydro-2H-chromen-6-yl)ethanone
SMILES[C-]#[N+]C1CCc2cc(C(C)=O)ccc2O1
InChIInChI=1S/C12H11NO2/c1-8(14)9-3-5-11-10(7-9)4-6-12(13-2)15-11/h3,5,7,12H,4,6H2,1H3
InChIKeyUXHKCIXPEZCCAN-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.46
Rot. Bonds1

About 1-(2-isocyano-3,4-dihydro-2H-chromen-6-yl)ethanone

1-(2-isocyano-3,4-dihydro-2H-chromen-6-yl)ethanone (PubChem CID 59035984) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is 1-(2-isocyano-3,4-dihydro-2H-chromen-6-yl)ethanone.

Molecular Properties

Compound Name1-(2-isocyano-3,4-dihydro-2H-chromen-6-yl)ethanone
PubChem CID59035984
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name1-(2-isocyano-3,4-dihydro-2H-chromen-6-yl)ethanone
SMILES[C-]#[N+]C1CCc2cc(C(C)=O)ccc2O1
InChIInChI=1S/C12H11NO2/c1-8(14)9-3-5-11-10(7-9)4-6-12(13-2)15-11/h3,5,7,12H,4,6H2,1H3
InChIKeyUXHKCIXPEZCCAN-UHFFFAOYSA-N
XLogP2.46
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.46
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

6-acetyl-3,4-dihydrochromen-2-one
CID 14614729
1-[2-(1,2-dihydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone
CID 72805569
7-acetyl-4,5-dihydro-1-benzoxepin-3-one
CID 11264169
carbon dioxide;ethane;1-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)ethanone
CID 143343093
(5-acetyl-2,3-dihydro-1H-inden-1-yl) acetate
CID 66584298
2-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-oxoacetic acid
CID 20531243
4-(6,7-dimethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid
CID 82047665
2-tert-butyl-3,4-dihydro-2H-chromen-6-amine
CID 117046595
1-(3-propan-2-yl-2,3-dihydro-1H-inden-5-yl)ethanone
CID 72607705
1-(3-amino-2,3-dihydro-1H-inden-5-yl)ethanone
CID 90845496
1-[(5aS,9aS)-5a,8,9,9a-tetrahydrodibenzofuran-2-yl]ethanone
CID 102056620
ethane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 123573357

Frequently Asked Questions

What is the IUPAC name of 1-(2-isocyano-3,4-dihydro-2H-chromen-6-yl)ethanone?
The IUPAC name of 1-(2-isocyano-3,4-dihydro-2H-chromen-6-yl)ethanone (CID 59035984) is 1-(2-isocyano-3,4-dihydro-2H-chromen-6-yl)ethanone.
What is the SMILES notation for 1-(2-isocyano-3,4-dihydro-2H-chromen-6-yl)ethanone?
The canonical SMILES for 1-(2-isocyano-3,4-dihydro-2H-chromen-6-yl)ethanone is [C-]#[N+]C1CCc2cc(C(C)=O)ccc2O1.
What is the InChIKey of 1-(2-isocyano-3,4-dihydro-2H-chromen-6-yl)ethanone?
The InChIKey is UXHKCIXPEZCCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-8(14)9-3-5-11-10(7-9)4-6-12(13-2)15-11/h3,5,7,12H,4,6H2,1H3.
What are the key properties of 1-(2-isocyano-3,4-dihydro-2H-chromen-6-yl)ethanone?
1-(2-isocyano-3,4-dihydro-2H-chromen-6-yl)ethanone has a molecular weight of 201.22 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyano-3,4-dihydro-2H-chromen-6-yl)ethanone is sourced from PubChem (CID 59035984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).