1-(6-isocyano-2,3-dihydroindol-1-yl)ethanone

C11H10N2O — CID 59468783

IUPAC1-(6-isocyano-2,3-dihydroindol-1-yl)ethanone
SMILES[C-]#[N+]c1ccc2c(c1)N(C(C)=O)CC2
InChIInChI=1S/C11H10N2O/c1-8(14)13-6-5-9-3-4-10(12-2)7-11(9)13/h3-4,7H,5-6H2,1H3
InChIKeyOFMLLUMUMVPSGI-UHFFFAOYSA-N
MW186.21 g/mol
LogP2.15
Rot. Bonds

About 1-(6-isocyano-2,3-dihydroindol-1-yl)ethanone

1-(6-isocyano-2,3-dihydroindol-1-yl)ethanone (PubChem CID 59468783) has the molecular formula C11H10N2O and a molecular weight of 186.21 g/mol. Its IUPAC name is 1-(6-isocyano-2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name1-(6-isocyano-2,3-dihydroindol-1-yl)ethanone
PubChem CID59468783
Molecular FormulaC11H10N2O
Molecular Weight186.21 g/mol
Exact Mass186.08
IUPAC Name1-(6-isocyano-2,3-dihydroindol-1-yl)ethanone
SMILES[C-]#[N+]c1ccc2c(c1)N(C(C)=O)CC2
InChIInChI=1S/C11H10N2O/c1-8(14)13-6-5-9-3-4-10(12-2)7-11(9)13/h3-4,7H,5-6H2,1H3
InChIKeyOFMLLUMUMVPSGI-UHFFFAOYSA-N
XLogP2.15
TPSA24.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-acetyl-2,3-dihydroindole-6-carboxylic acid
CID 82609550
(E)-3-(1-acetyl-2,3-dihydroindol-6-yl)prop-2-enoic acid
CID 70687221
1-(1-acetyl-2,3-dihydroindol-6-yl)cyclopropane-1-carboxylic acid
CID 117364823
1-(6-phenylsulfanyl-2,3-dihydroindol-1-yl)ethanone
CID 132598085
2-[(1-acetyl-2,3-dihydroindol-6-yl)hydrazinylidene]propanedinitrile
CID 169337871
1-[6-(morpholine-4-carbonyl)-2,3-dihydroindol-1-yl]ethanone
CID 53014605
2-(1-acetyl-2,3-dihydroindol-6-yl)isoindole-1,3-dione
CID 168516279
1-(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)propan-1-one
CID 43164765
1-(5,6-dihydrothieno[3,2-f]indol-7-yl)ethanone
CID 54513861
methyl 1-(1-acetyl-2,3-dihydroindol-6-yl)cyclopropane-1-carboxylate
CID 135262906
1-[6-(4-methylpiperidine-1-carbonyl)-2,3-dihydroindol-1-yl]ethanone
CID 53014603
1-acetyl-2,3-dihydroindole-6-carboxamide;2,2,2-trifluoroacetic acid
CID 172687576

Frequently Asked Questions

What is the IUPAC name of 1-(6-isocyano-2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 1-(6-isocyano-2,3-dihydroindol-1-yl)ethanone (CID 59468783) is 1-(6-isocyano-2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 1-(6-isocyano-2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 1-(6-isocyano-2,3-dihydroindol-1-yl)ethanone is [C-]#[N+]c1ccc2c(c1)N(C(C)=O)CC2.
What is the InChIKey of 1-(6-isocyano-2,3-dihydroindol-1-yl)ethanone?
The InChIKey is OFMLLUMUMVPSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O/c1-8(14)13-6-5-9-3-4-10(12-2)7-11(9)13/h3-4,7H,5-6H2,1H3.
What are the key properties of 1-(6-isocyano-2,3-dihydroindol-1-yl)ethanone?
1-(6-isocyano-2,3-dihydroindol-1-yl)ethanone has a molecular weight of 186.21 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-isocyano-2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 59468783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).