2-chloro-4-(1-isocyanatocyclopropyl)-1,3,5-trimethylbenzene

C13H14ClNO — CID 84797839

IUPAC2-chloro-4-(1-isocyanatocyclopropyl)-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(C2(N=C=O)CC2)c(C)c1Cl
InChIInChI=1S/C13H14ClNO/c1-8-6-9(2)12(14)10(3)11(8)13(4-5-13)15-7-16/h6H,4-5H2,1-3H3
InChIKeyRREGDOSYSPHKSL-UHFFFAOYSA-N
MW235.71 g/mol
LogP3.59
Rot. Bonds2

About 2-chloro-4-(1-isocyanatocyclopropyl)-1,3,5-trimethylbenzene

2-chloro-4-(1-isocyanatocyclopropyl)-1,3,5-trimethylbenzene (PubChem CID 84797839) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 2-chloro-4-(1-isocyanatocyclopropyl)-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-chloro-4-(1-isocyanatocyclopropyl)-1,3,5-trimethylbenzene
PubChem CID84797839
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name2-chloro-4-(1-isocyanatocyclopropyl)-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(C2(N=C=O)CC2)c(C)c1Cl
InChIInChI=1S/C13H14ClNO/c1-8-6-9(2)12(14)10(3)11(8)13(4-5-13)15-7-16/h6H,4-5H2,1-3H3
InChIKeyRREGDOSYSPHKSL-UHFFFAOYSA-N
XLogP3.59
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 53.59
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

2,4-difluoro-3-(1-isocyanatocyclopropyl)-1,5-dimethylbenzene
CID 84788887
2-bromo-4-(1-isocyanatocyclopropyl)-3,5-dimethylphenol
CID 117452981
4-(1-isocyanatocyclopropyl)-1,2-dimethoxy-3,5-dimethylbenzene
CID 117370441
5-chloro-6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 117418350
5-(1-isocyanatocyclopropyl)-1,2,3-trimethylbenzene
CID 117290187
2-chloro-1-fluoro-3-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene
CID 117392075
2-chloro-5-(1-isocyanatocyclopropyl)-1-methoxy-3-methylbenzene
CID 84798870
4-chloro-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol
CID 117418617
1,3-dichloro-2-(1-isocyanatocyclopropyl)benzene
CID 117046871
1-chloro-2-(1-isocyanatocyclopentyl)-4-methoxy-3,5-dimethylbenzene
CID 117448869
7-chloro-6-(1-isocyanatocyclopropyl)-5-methyl-2,3-dihydro-1,4-benzodioxine
CID 117418352
5-bromo-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol
CID 117494889

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1-isocyanatocyclopropyl)-1,3,5-trimethylbenzene?
The IUPAC name of 2-chloro-4-(1-isocyanatocyclopropyl)-1,3,5-trimethylbenzene (CID 84797839) is 2-chloro-4-(1-isocyanatocyclopropyl)-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-chloro-4-(1-isocyanatocyclopropyl)-1,3,5-trimethylbenzene?
The canonical SMILES for 2-chloro-4-(1-isocyanatocyclopropyl)-1,3,5-trimethylbenzene is Cc1cc(C)c(C2(N=C=O)CC2)c(C)c1Cl.
What is the InChIKey of 2-chloro-4-(1-isocyanatocyclopropyl)-1,3,5-trimethylbenzene?
The InChIKey is RREGDOSYSPHKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO/c1-8-6-9(2)12(14)10(3)11(8)13(4-5-13)15-7-16/h6H,4-5H2,1-3H3.
What are the key properties of 2-chloro-4-(1-isocyanatocyclopropyl)-1,3,5-trimethylbenzene?
2-chloro-4-(1-isocyanatocyclopropyl)-1,3,5-trimethylbenzene has a molecular weight of 235.71 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1-isocyanatocyclopropyl)-1,3,5-trimethylbenzene is sourced from PubChem (CID 84797839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).