5-(1-isocyanatocyclopropyl)-1,2,3-trimethylbenzene

C13H15NO — CID 117290187

IUPAC5-(1-isocyanatocyclopropyl)-1,2,3-trimethylbenzene
SMILESCc1cc(C2(N=C=O)CC2)cc(C)c1C
InChIInChI=1S/C13H15NO/c1-9-6-12(7-10(2)11(9)3)13(4-5-13)14-8-15/h6-7H,4-5H2,1-3H3
InChIKeyRZIOIHARBLRAAA-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.94
Rot. Bonds2

About 5-(1-isocyanatocyclopropyl)-1,2,3-trimethylbenzene

5-(1-isocyanatocyclopropyl)-1,2,3-trimethylbenzene (PubChem CID 117290187) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 5-(1-isocyanatocyclopropyl)-1,2,3-trimethylbenzene.

Molecular Properties

Compound Name5-(1-isocyanatocyclopropyl)-1,2,3-trimethylbenzene
PubChem CID117290187
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name5-(1-isocyanatocyclopropyl)-1,2,3-trimethylbenzene
SMILESCc1cc(C2(N=C=O)CC2)cc(C)c1C
InChIInChI=1S/C13H15NO/c1-9-6-12(7-10(2)11(9)3)13(4-5-13)14-8-15/h6-7H,4-5H2,1-3H3
InChIKeyRZIOIHARBLRAAA-UHFFFAOYSA-N
XLogP2.94
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.94
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

5-(1-isocyanatocyclopropyl)-N,N,2,3-tetramethylaniline
CID 117112559
2-bromo-5-(1-isocyanatocyclopropyl)-1,3-dimethylbenzene
CID 84807798
2-chloro-5-(1-isocyanatocyclopropyl)-1-methoxy-3-methylbenzene
CID 84798870
6-(1-isocyanatocyclopropyl)-4-methyl-1,3-benzodioxole
CID 117309059
1-(1-isocyanatocyclobutyl)-3,5-dimethylbenzene
CID 117290228
tert-butyl N-[5-(1-isocyanatocyclopentyl)-2,3-dimethylphenyl]carbamate
CID 117112680
4-(1-isocyanatocyclopentyl)-2-methylphenol
CID 117309280
1-chloro-5-(1-isocyanatocyclopentyl)-2-methoxy-3-methylbenzene
CID 117418620
2-chloro-4-(1-isocyanatocyclopropyl)-1,3,5-trimethylbenzene
CID 84797839
2,4-difluoro-3-(1-isocyanatocyclopropyl)-1,5-dimethylbenzene
CID 84788887
7-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethyl-1H-indole
CID 117362429
1-(1-isocyanatocyclopropyl)-4,5-dimethyl-2-methylsulfonylbenzene
CID 117417500

Frequently Asked Questions

What is the IUPAC name of 5-(1-isocyanatocyclopropyl)-1,2,3-trimethylbenzene?
The IUPAC name of 5-(1-isocyanatocyclopropyl)-1,2,3-trimethylbenzene (CID 117290187) is 5-(1-isocyanatocyclopropyl)-1,2,3-trimethylbenzene.
What is the SMILES notation for 5-(1-isocyanatocyclopropyl)-1,2,3-trimethylbenzene?
The canonical SMILES for 5-(1-isocyanatocyclopropyl)-1,2,3-trimethylbenzene is Cc1cc(C2(N=C=O)CC2)cc(C)c1C.
What is the InChIKey of 5-(1-isocyanatocyclopropyl)-1,2,3-trimethylbenzene?
The InChIKey is RZIOIHARBLRAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-9-6-12(7-10(2)11(9)3)13(4-5-13)14-8-15/h6-7H,4-5H2,1-3H3.
What are the key properties of 5-(1-isocyanatocyclopropyl)-1,2,3-trimethylbenzene?
5-(1-isocyanatocyclopropyl)-1,2,3-trimethylbenzene has a molecular weight of 201.27 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-isocyanatocyclopropyl)-1,2,3-trimethylbenzene is sourced from PubChem (CID 117290187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).