1-bromo-5-(1-isocyanatocyclopropyl)-2,4-dimethoxy-3-methylbenzene

C13H14BrNO3 — CID 117496755

IUPAC1-bromo-5-(1-isocyanatocyclopropyl)-2,4-dimethoxy-3-methylbenzene
SMILESCOc1c(Br)cc(C2(N=C=O)CC2)c(OC)c1C
InChIInChI=1S/C13H14BrNO3/c1-8-11(17-2)9(6-10(14)12(8)18-3)13(4-5-13)15-7-16/h6H,4-5H2,1-3H3
InChIKeyARLMIZPGFPVMPQ-UHFFFAOYSA-N
MW312.16 g/mol
LogP3.10
Rot. Bonds4

About 1-bromo-5-(1-isocyanatocyclopropyl)-2,4-dimethoxy-3-methylbenzene

1-bromo-5-(1-isocyanatocyclopropyl)-2,4-dimethoxy-3-methylbenzene (PubChem CID 117496755) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 1-bromo-5-(1-isocyanatocyclopropyl)-2,4-dimethoxy-3-methylbenzene.

Molecular Properties

Compound Name1-bromo-5-(1-isocyanatocyclopropyl)-2,4-dimethoxy-3-methylbenzene
PubChem CID117496755
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name1-bromo-5-(1-isocyanatocyclopropyl)-2,4-dimethoxy-3-methylbenzene
SMILESCOc1c(Br)cc(C2(N=C=O)CC2)c(OC)c1C
InChIInChI=1S/C13H14BrNO3/c1-8-11(17-2)9(6-10(14)12(8)18-3)13(4-5-13)15-7-16/h6H,4-5H2,1-3H3
InChIKeyARLMIZPGFPVMPQ-UHFFFAOYSA-N
XLogP3.10
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-bromo-1-(1-isocyanatocyclobutyl)-2-methoxy-3-methylbenzene
CID 117477025
1-chloro-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-3-methylbenzene
CID 117456025
1-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethoxy-4-methylbenzene
CID 117380659
1-fluoro-4-(1-isocyanatocyclopropyl)-3-methoxy-2-methylbenzene
CID 117315366
5-bromo-3-(1-isocyanatocyclopropyl)-2-methoxy-4-methylphenol
CID 117479756
4-(1-isocyanatocyclopropyl)-2-methoxy-3,6-dimethylphenol
CID 117337891
3-bromo-1-(1-isocyanatocyclopentyl)-2-methoxy-4-methylbenzene
CID 117494887
1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene
CID 117412624
1-bromo-2-(1-isocyanatocyclopentyl)-4-methylbenzene
CID 117449446
1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-methylsulfonylbenzene
CID 117478870
1-(difluoromethyl)-3-(1-isocyanatocyclopropyl)-2-methoxy-5-methylbenzene
CID 117385272
1-chloro-2,3-difluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 117403183

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-(1-isocyanatocyclopropyl)-2,4-dimethoxy-3-methylbenzene?
The IUPAC name of 1-bromo-5-(1-isocyanatocyclopropyl)-2,4-dimethoxy-3-methylbenzene (CID 117496755) is 1-bromo-5-(1-isocyanatocyclopropyl)-2,4-dimethoxy-3-methylbenzene.
What is the SMILES notation for 1-bromo-5-(1-isocyanatocyclopropyl)-2,4-dimethoxy-3-methylbenzene?
The canonical SMILES for 1-bromo-5-(1-isocyanatocyclopropyl)-2,4-dimethoxy-3-methylbenzene is COc1c(Br)cc(C2(N=C=O)CC2)c(OC)c1C.
What is the InChIKey of 1-bromo-5-(1-isocyanatocyclopropyl)-2,4-dimethoxy-3-methylbenzene?
The InChIKey is ARLMIZPGFPVMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-8-11(17-2)9(6-10(14)12(8)18-3)13(4-5-13)15-7-16/h6H,4-5H2,1-3H3.
What are the key properties of 1-bromo-5-(1-isocyanatocyclopropyl)-2,4-dimethoxy-3-methylbenzene?
1-bromo-5-(1-isocyanatocyclopropyl)-2,4-dimethoxy-3-methylbenzene has a molecular weight of 312.16 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-(1-isocyanatocyclopropyl)-2,4-dimethoxy-3-methylbenzene is sourced from PubChem (CID 117496755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).