6-(isocyanatomethyl)-2-propan-2-yl-3H-isoindol-1-one

C13H14N2O2 — CID 117332427

IUPAC6-(isocyanatomethyl)-2-propan-2-yl-3H-isoindol-1-one
SMILESCC(C)N1Cc2ccc(CN=C=O)cc2C1=O
InChIInChI=1S/C13H14N2O2/c1-9(2)15-7-11-4-3-10(6-14-8-16)5-12(11)13(15)17/h3-5,9H,6-7H2,1-2H3
InChIKeyFIKXUUWXQQRULX-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.89
Rot. Bonds3

About 6-(isocyanatomethyl)-2-propan-2-yl-3H-isoindol-1-one

6-(isocyanatomethyl)-2-propan-2-yl-3H-isoindol-1-one (PubChem CID 117332427) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 6-(isocyanatomethyl)-2-propan-2-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(isocyanatomethyl)-2-propan-2-yl-3H-isoindol-1-one
PubChem CID117332427
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name6-(isocyanatomethyl)-2-propan-2-yl-3H-isoindol-1-one
SMILESCC(C)N1Cc2ccc(CN=C=O)cc2C1=O
InChIInChI=1S/C13H14N2O2/c1-9(2)15-7-11-4-3-10(6-14-8-16)5-12(11)13(15)17/h3-5,9H,6-7H2,1-2H3
InChIKeyFIKXUUWXQQRULX-UHFFFAOYSA-N
XLogP1.89
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.89
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

6-ethyl-2-propan-2-yl-3H-isoindol-1-one
CID 71066779
6-(2-hydroxypropyl)-2-propan-2-yl-3H-isoindol-1-one
CID 117338410
6-[(methoxyamino)methyl]-2-propan-2-yl-3H-isoindol-1-one
CID 117340725
6-(piperazin-1-ylmethyl)-2-propan-2-yl-3H-isoindol-1-one
CID 117436557
6-chloro-2-propan-2-yl-3H-isoindol-1-one
CID 126654239
2-propan-2-yl-1H-benzo[f]isoindol-3-one
CID 12844980
7-(isocyanatomethyl)-3,4-dihydro-1H-quinolin-2-one
CID 117290752
2-propan-2-yl-6-pyrrolidin-2-yl-3H-isoindol-1-one
CID 117363194
1-(3-oxo-2-propan-2-yl-1H-isoindol-5-yl)cyclohexane-1-carboxylic acid
CID 117485619
6-fluoro-5-methylsulfanyl-2-propan-2-yl-3H-isoindol-1-one
CID 174277261
6-(aminomethyl)-2-methyl-3H-isoindol-1-one
CID 83816625
3-methyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)butanoic acid
CID 18870954

Frequently Asked Questions

What is the IUPAC name of 6-(isocyanatomethyl)-2-propan-2-yl-3H-isoindol-1-one?
The IUPAC name of 6-(isocyanatomethyl)-2-propan-2-yl-3H-isoindol-1-one (CID 117332427) is 6-(isocyanatomethyl)-2-propan-2-yl-3H-isoindol-1-one.
What is the SMILES notation for 6-(isocyanatomethyl)-2-propan-2-yl-3H-isoindol-1-one?
The canonical SMILES for 6-(isocyanatomethyl)-2-propan-2-yl-3H-isoindol-1-one is CC(C)N1Cc2ccc(CN=C=O)cc2C1=O.
What is the InChIKey of 6-(isocyanatomethyl)-2-propan-2-yl-3H-isoindol-1-one?
The InChIKey is FIKXUUWXQQRULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9(2)15-7-11-4-3-10(6-14-8-16)5-12(11)13(15)17/h3-5,9H,6-7H2,1-2H3.
What are the key properties of 6-(isocyanatomethyl)-2-propan-2-yl-3H-isoindol-1-one?
6-(isocyanatomethyl)-2-propan-2-yl-3H-isoindol-1-one has a molecular weight of 230.27 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(isocyanatomethyl)-2-propan-2-yl-3H-isoindol-1-one is sourced from PubChem (CID 117332427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).