1-[1-bromo-2-(2,2-dimethylcyclopropyl)ethenyl]-4-chlorobenzene;carbonochloridic acid

C14H15BrCl2O2 — CID 88726851

IUPAC1-[1-bromo-2-(2,2-dimethylcyclopropyl)ethenyl]-4-chlorobenzene;carbonochloridic acid
SMILESCC1(C)CC1C=C(Br)c1ccc(Cl)cc1.O=C(O)Cl
InChIInChI=1S/C13H14BrCl.CHClO2/c1-13(2)8-10(13)7-12(14)9-3-5-11(15)6-4-9;2-1(3)4/h3-7,10H,8H2,1-2H3;(H,3,4)
InChIKeyWKPIJRGXGCVCRG-UHFFFAOYSA-N
MW366.08 g/mol
LogP6.03
Rot. Bonds2

About 1-[1-bromo-2-(2,2-dimethylcyclopropyl)ethenyl]-4-chlorobenzene;carbonochloridic acid

1-[1-bromo-2-(2,2-dimethylcyclopropyl)ethenyl]-4-chlorobenzene;carbonochloridic acid (PubChem CID 88726851) has the molecular formula C14H15BrCl2O2 and a molecular weight of 366.08 g/mol. Its IUPAC name is 1-[1-bromo-2-(2,2-dimethylcyclopropyl)ethenyl]-4-chlorobenzene;carbonochloridic acid.

Molecular Properties

Compound Name1-[1-bromo-2-(2,2-dimethylcyclopropyl)ethenyl]-4-chlorobenzene;carbonochloridic acid
PubChem CID88726851
Molecular FormulaC14H15BrCl2O2
Molecular Weight366.08 g/mol
Exact Mass363.96
IUPAC Name1-[1-bromo-2-(2,2-dimethylcyclopropyl)ethenyl]-4-chlorobenzene;carbonochloridic acid
SMILESCC1(C)CC1C=C(Br)c1ccc(Cl)cc1.O=C(O)Cl
InChIInChI=1S/C13H14BrCl.CHClO2/c1-13(2)8-10(13)7-12(14)9-3-5-11(15)6-4-9;2-1(3)4/h3-7,10H,8H2,1-2H3;(H,3,4)
InChIKeyWKPIJRGXGCVCRG-UHFFFAOYSA-N
XLogP6.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.08
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(2,2-dimethylcyclopropyl)ethenyl]-4-chlorobenzene;carbonochloridic acid?
The IUPAC name of 1-[1-bromo-2-(2,2-dimethylcyclopropyl)ethenyl]-4-chlorobenzene;carbonochloridic acid (CID 88726851) is 1-[1-bromo-2-(2,2-dimethylcyclopropyl)ethenyl]-4-chlorobenzene;carbonochloridic acid.
What is the SMILES notation for 1-[1-bromo-2-(2,2-dimethylcyclopropyl)ethenyl]-4-chlorobenzene;carbonochloridic acid?
The canonical SMILES for 1-[1-bromo-2-(2,2-dimethylcyclopropyl)ethenyl]-4-chlorobenzene;carbonochloridic acid is CC1(C)CC1C=C(Br)c1ccc(Cl)cc1.O=C(O)Cl.
What is the InChIKey of 1-[1-bromo-2-(2,2-dimethylcyclopropyl)ethenyl]-4-chlorobenzene;carbonochloridic acid?
The InChIKey is WKPIJRGXGCVCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrCl.CHClO2/c1-13(2)8-10(13)7-12(14)9-3-5-11(15)6-4-9;2-1(3)4/h3-7,10H,8H2,1-2H3;(H,3,4).
What are the key properties of 1-[1-bromo-2-(2,2-dimethylcyclopropyl)ethenyl]-4-chlorobenzene;carbonochloridic acid?
1-[1-bromo-2-(2,2-dimethylcyclopropyl)ethenyl]-4-chlorobenzene;carbonochloridic acid has a molecular weight of 366.08 g/mol, XLogP of 6.03, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(2,2-dimethylcyclopropyl)ethenyl]-4-chlorobenzene;carbonochloridic acid is sourced from PubChem (CID 88726851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).