2-bromo-5-(1-isocyanatocyclopropyl)-1,3-dimethylbenzene

C12H12BrNO — CID 84807798

IUPAC2-bromo-5-(1-isocyanatocyclopropyl)-1,3-dimethylbenzene
SMILESCc1cc(C2(N=C=O)CC2)cc(C)c1Br
InChIInChI=1S/C12H12BrNO/c1-8-5-10(6-9(2)11(8)13)12(3-4-12)14-7-15/h5-6H,3-4H2,1-2H3
InChIKeyQWDOQWZNZTUREC-UHFFFAOYSA-N
MW266.14 g/mol
LogP3.39
Rot. Bonds2

About 2-bromo-5-(1-isocyanatocyclopropyl)-1,3-dimethylbenzene

2-bromo-5-(1-isocyanatocyclopropyl)-1,3-dimethylbenzene (PubChem CID 84807798) has the molecular formula C12H12BrNO and a molecular weight of 266.14 g/mol. Its IUPAC name is 2-bromo-5-(1-isocyanatocyclopropyl)-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-bromo-5-(1-isocyanatocyclopropyl)-1,3-dimethylbenzene
PubChem CID84807798
Molecular FormulaC12H12BrNO
Molecular Weight266.14 g/mol
Exact Mass265.01
IUPAC Name2-bromo-5-(1-isocyanatocyclopropyl)-1,3-dimethylbenzene
SMILESCc1cc(C2(N=C=O)CC2)cc(C)c1Br
InChIInChI=1S/C12H12BrNO/c1-8-5-10(6-9(2)11(8)13)12(3-4-12)14-7-15/h5-6H,3-4H2,1-2H3
InChIKeyQWDOQWZNZTUREC-UHFFFAOYSA-N
XLogP3.39
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 53.39
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)-1,2,3-trimethylbenzene
CID 117290187
5-(1-isocyanatocyclopropyl)-N,N,2,3-tetramethylaniline
CID 117112559
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
4-bromo-3-(1-isocyanatocyclopropyl)-1,2-dimethoxy-5-methylbenzene
CID 117496752
2,4-difluoro-3-(1-isocyanatocyclopropyl)-1,5-dimethylbenzene
CID 84788887
2-bromo-4-(1-isocyanatocyclopropyl)-3,5-dimethylphenol
CID 117452981
4-(1-isocyanatocyclopentyl)-2-methylphenol
CID 117309280
1-chloro-5-(1-isocyanatocyclopentyl)-2-methoxy-3-methylbenzene
CID 117418620
1-bromo-4-(1-isocyanatocyclohexyl)benzene
CID 82093849
7-bromo-5-(1-isocyanatocyclopropyl)-2,2-dimethyl-3H-1-benzofuran
CID 117493003

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(1-isocyanatocyclopropyl)-1,3-dimethylbenzene?
The IUPAC name of 2-bromo-5-(1-isocyanatocyclopropyl)-1,3-dimethylbenzene (CID 84807798) is 2-bromo-5-(1-isocyanatocyclopropyl)-1,3-dimethylbenzene.
What is the SMILES notation for 2-bromo-5-(1-isocyanatocyclopropyl)-1,3-dimethylbenzene?
The canonical SMILES for 2-bromo-5-(1-isocyanatocyclopropyl)-1,3-dimethylbenzene is Cc1cc(C2(N=C=O)CC2)cc(C)c1Br.
What is the InChIKey of 2-bromo-5-(1-isocyanatocyclopropyl)-1,3-dimethylbenzene?
The InChIKey is QWDOQWZNZTUREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO/c1-8-5-10(6-9(2)11(8)13)12(3-4-12)14-7-15/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-bromo-5-(1-isocyanatocyclopropyl)-1,3-dimethylbenzene?
2-bromo-5-(1-isocyanatocyclopropyl)-1,3-dimethylbenzene has a molecular weight of 266.14 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(1-isocyanatocyclopropyl)-1,3-dimethylbenzene is sourced from PubChem (CID 84807798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).