3-isocyanato-3,6-dimethyl-1,2-dihydroindene

C12H13NO — CID 115017302

IUPAC3-isocyanato-3,6-dimethyl-1,2-dihydroindene
SMILESCc1ccc2c(c1)CCC2(C)N=C=O
InChIInChI=1S/C12H13NO/c1-9-3-4-11-10(7-9)5-6-12(11,2)13-8-14/h3-4,7H,5-6H2,1-2H3
InChIKeyLUBXNWHIEKGUIT-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.49
Rot. Bonds1

About 3-isocyanato-3,6-dimethyl-1,2-dihydroindene

3-isocyanato-3,6-dimethyl-1,2-dihydroindene (PubChem CID 115017302) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-isocyanato-3,6-dimethyl-1,2-dihydroindene.

Molecular Properties

Compound Name3-isocyanato-3,6-dimethyl-1,2-dihydroindene
PubChem CID115017302
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name3-isocyanato-3,6-dimethyl-1,2-dihydroindene
SMILESCc1ccc2c(c1)CCC2(C)N=C=O
InChIInChI=1S/C12H13NO/c1-9-3-4-11-10(7-9)5-6-12(11,2)13-8-14/h3-4,7H,5-6H2,1-2H3
InChIKeyLUBXNWHIEKGUIT-UHFFFAOYSA-N
XLogP2.49
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-isocyanato-1-methyl-2,3-dihydroinden-5-ol
CID 115017736
6-chloro-4-isocyanato-4-methyl-2,3-dihydro-1H-naphthalene
CID 115033067
2-(1-isocyanatocyclopropyl)-5-methylbenzaldehyde
CID 117290047
2-isocyanato-1-(1-isocyanatocyclopentyl)-4-methylbenzene
CID 54401172
1,6-dimethyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 84721907
1-bromo-2-(1-isocyanatocyclopentyl)-4-methylbenzene
CID 117449446
1-(1-isocyanatocyclobutyl)-4-methyl-2-methylsulfonylbenzene
CID 117417468
1-ethoxy-2-(1-isocyanatocyclopropyl)-4-methylbenzene
CID 117309286
6-methylspiro[3,4-dihydronaphthalene-1,1'-cyclobutane]-2-one
CID 115010954
4-(2,5-dimethylphenyl)-4-isocyanatooxane
CID 82082100
1-methoxy-5-methyl-2,3-dihydroindene-1-carbaldehyde
CID 105444249
6-methylspiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 21162203

Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-3,6-dimethyl-1,2-dihydroindene?
The IUPAC name of 3-isocyanato-3,6-dimethyl-1,2-dihydroindene (CID 115017302) is 3-isocyanato-3,6-dimethyl-1,2-dihydroindene.
What is the SMILES notation for 3-isocyanato-3,6-dimethyl-1,2-dihydroindene?
The canonical SMILES for 3-isocyanato-3,6-dimethyl-1,2-dihydroindene is Cc1ccc2c(c1)CCC2(C)N=C=O.
What is the InChIKey of 3-isocyanato-3,6-dimethyl-1,2-dihydroindene?
The InChIKey is LUBXNWHIEKGUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-9-3-4-11-10(7-9)5-6-12(11,2)13-8-14/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 3-isocyanato-3,6-dimethyl-1,2-dihydroindene?
3-isocyanato-3,6-dimethyl-1,2-dihydroindene has a molecular weight of 187.24 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-3,6-dimethyl-1,2-dihydroindene is sourced from PubChem (CID 115017302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).