(3-bromo-3-methoxyprop-1-enyl)benzene

C10H11BrO — CID 118936577

IUPAC(3-bromo-3-methoxyprop-1-enyl)benzene
SMILESCOC(Br)C=Cc1ccccc1
InChIInChI=1S/C10H11BrO/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8,10H,1H3
InChIKeyPYIQPLZZWMXAAS-UHFFFAOYSA-N
MW227.10 g/mol
LogP3.07
Rot. Bonds3

About (3-bromo-3-methoxyprop-1-enyl)benzene

(3-bromo-3-methoxyprop-1-enyl)benzene (PubChem CID 118936577) has the molecular formula C10H11BrO and a molecular weight of 227.10 g/mol. Its IUPAC name is (3-bromo-3-methoxyprop-1-enyl)benzene.

Molecular Properties

Compound Name(3-bromo-3-methoxyprop-1-enyl)benzene
PubChem CID118936577
Molecular FormulaC10H11BrO
Molecular Weight227.10 g/mol
Exact Mass226.00
IUPAC Name(3-bromo-3-methoxyprop-1-enyl)benzene
SMILESCOC(Br)C=Cc1ccccc1
InChIInChI=1S/C10H11BrO/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8,10H,1H3
InChIKeyPYIQPLZZWMXAAS-UHFFFAOYSA-N
XLogP3.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.10
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(Z,3S,4R)-4-methoxy-3-methylpent-1-enyl]benzene
CID 102252703
(1-bromo-3-phenylprop-2-enyl) nitrite
CID 174705390
[(E)-1-methoxy-3-phenylprop-2-enyl]benzene
CID 10353588
3-methoxypent-1-enylbenzene
CID 71364960
(E)-2-methoxy-4-phenylbut-3-enoic acid
CID 11217749
trimethyl(2-phenylethenyl)phosphanium
CID 69015838
(E,3R,4S)-5,5-dimethoxy-4-methyl-1-phenylpent-1-en-3-ol
CID 102022397
(Z,2R)-4-phenylbut-3-en-2-ol
CID 11457765
triphenyl-[(E)-2-phenylethenyl]phosphanium
CID 6332815
3-phenylprop-2-ene-1,1-diol
CID 54432533
(E,2S)-1,1,1-tribromo-4-phenylbut-3-en-2-ol
CID 129409004
[(E)-4,4-difluoro-3-methylbut-1-enyl]benzene
CID 132509961

Frequently Asked Questions

What is the IUPAC name of (3-bromo-3-methoxyprop-1-enyl)benzene?
The IUPAC name of (3-bromo-3-methoxyprop-1-enyl)benzene (CID 118936577) is (3-bromo-3-methoxyprop-1-enyl)benzene.
What is the SMILES notation for (3-bromo-3-methoxyprop-1-enyl)benzene?
The canonical SMILES for (3-bromo-3-methoxyprop-1-enyl)benzene is COC(Br)C=Cc1ccccc1.
What is the InChIKey of (3-bromo-3-methoxyprop-1-enyl)benzene?
The InChIKey is PYIQPLZZWMXAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8,10H,1H3.
What are the key properties of (3-bromo-3-methoxyprop-1-enyl)benzene?
(3-bromo-3-methoxyprop-1-enyl)benzene has a molecular weight of 227.10 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-3-methoxyprop-1-enyl)benzene is sourced from PubChem (CID 118936577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).