7-(1-isocyanatocyclobutyl)-1-methyl-3H-indol-2-one

C14H14N2O2 — CID 117357677

IUPAC7-(1-isocyanatocyclobutyl)-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cccc(C3(N=C=O)CCC3)c21
InChIInChI=1S/C14H14N2O2/c1-16-12(18)8-10-4-2-5-11(13(10)16)14(15-9-17)6-3-7-14/h2,4-5H,3,6-8H2,1H3
InChIKeyBBZCHZAINPDFJT-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.92
Rot. Bonds2

About 7-(1-isocyanatocyclobutyl)-1-methyl-3H-indol-2-one

7-(1-isocyanatocyclobutyl)-1-methyl-3H-indol-2-one (PubChem CID 117357677) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 7-(1-isocyanatocyclobutyl)-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name7-(1-isocyanatocyclobutyl)-1-methyl-3H-indol-2-one
PubChem CID117357677
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name7-(1-isocyanatocyclobutyl)-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cccc(C3(N=C=O)CCC3)c21
InChIInChI=1S/C14H14N2O2/c1-16-12(18)8-10-4-2-5-11(13(10)16)14(15-9-17)6-3-7-14/h2,4-5H,3,6-8H2,1H3
InChIKeyBBZCHZAINPDFJT-UHFFFAOYSA-N
XLogP1.92
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

7-(1-hydroxycyclopropyl)-1-methyl-3H-indol-2-one
CID 117291612
1-(1-methyl-2-oxo-3H-indol-7-yl)cyclopentane-1-carboxylic acid
CID 117401849
2-[1-(1-methyl-2-oxo-3H-indol-7-yl)cyclopropyl]acetic acid
CID 117364769
3-(1-isocyanatocyclobutyl)-2-methylsulfanylphenol
CID 117342586
4-(1-isocyanatocyclopentyl)-1-methyl-2,3-dihydroindole
CID 117358069
1-methyl-2-oxo-3H-indole-7-carbonitrile
CID 82653401
4-[2-(1-isocyanatocyclopentyl)phenyl]-1-methylpiperidine
CID 117458036
5-(1-isocyanatocyclopentyl)-4H-1,4-benzoxazin-3-one
CID 117399155
1-(1-methyl-2-oxo-3,4-dihydroquinolin-8-yl)cyclobutane-1-carboxylic acid
CID 117401867
2-(1-isocyanatocyclobutyl)benzonitrile
CID 117287817
1-ethyl-3-(1-isocyanatocyclobutyl)-2-methoxybenzene
CID 117334412
3-bromo-4-(1-isocyanatocyclobutyl)-1H-indole
CID 117470233

Frequently Asked Questions

What is the IUPAC name of 7-(1-isocyanatocyclobutyl)-1-methyl-3H-indol-2-one?
The IUPAC name of 7-(1-isocyanatocyclobutyl)-1-methyl-3H-indol-2-one (CID 117357677) is 7-(1-isocyanatocyclobutyl)-1-methyl-3H-indol-2-one.
What is the SMILES notation for 7-(1-isocyanatocyclobutyl)-1-methyl-3H-indol-2-one?
The canonical SMILES for 7-(1-isocyanatocyclobutyl)-1-methyl-3H-indol-2-one is CN1C(=O)Cc2cccc(C3(N=C=O)CCC3)c21.
What is the InChIKey of 7-(1-isocyanatocyclobutyl)-1-methyl-3H-indol-2-one?
The InChIKey is BBZCHZAINPDFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-16-12(18)8-10-4-2-5-11(13(10)16)14(15-9-17)6-3-7-14/h2,4-5H,3,6-8H2,1H3.
What are the key properties of 7-(1-isocyanatocyclobutyl)-1-methyl-3H-indol-2-one?
7-(1-isocyanatocyclobutyl)-1-methyl-3H-indol-2-one has a molecular weight of 242.28 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-isocyanatocyclobutyl)-1-methyl-3H-indol-2-one is sourced from PubChem (CID 117357677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).