(4-but-3-en-2-yloxyphenyl)methyl carbonobromidate

C12H13BrO3 — CID 142945706

IUPAC(4-but-3-en-2-yloxyphenyl)methyl carbonobromidate
SMILESC=CC(C)Oc1ccc(COC(=O)Br)cc1
InChIInChI=1S/C12H13BrO3/c1-3-9(2)16-11-6-4-10(5-7-11)8-15-12(13)14/h3-7,9H,1,8H2,2H3
InChIKeyLFLPAKWBCCRLPQ-UHFFFAOYSA-N
MW285.14 g/mol
LogP3.67
Rot. Bonds5

About (4-but-3-en-2-yloxyphenyl)methyl carbonobromidate

(4-but-3-en-2-yloxyphenyl)methyl carbonobromidate (PubChem CID 142945706) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is (4-but-3-en-2-yloxyphenyl)methyl carbonobromidate.

Molecular Properties

Compound Name(4-but-3-en-2-yloxyphenyl)methyl carbonobromidate
PubChem CID142945706
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name(4-but-3-en-2-yloxyphenyl)methyl carbonobromidate
SMILESC=CC(C)Oc1ccc(COC(=O)Br)cc1
InChIInChI=1S/C12H13BrO3/c1-3-9(2)16-11-6-4-10(5-7-11)8-15-12(13)14/h3-7,9H,1,8H2,2H3
InChIKeyLFLPAKWBCCRLPQ-UHFFFAOYSA-N
XLogP3.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-but-3-en-2-yloxyphenyl)butan-2-amine
CID 62389671
3-(4-but-3-en-2-yloxyphenyl)prop-2-enoic acid
CID 76942629
(4-propan-2-yloxyphenyl)methyl propanoate
CID 130434136
[4-(1-butoxyethoxy)phenyl]methyl prop-2-enoate
CID 19782944
[4-[2-(4-chlorophenoxy)propanoyloxymethyl]phenyl]methyl 2-(4-chlorophenoxy)propanoate
CID 23737520
3-(4-but-3-en-2-yloxyphenyl)-5-hydroxybenzaldehyde
CID 123304118
4-(4-but-3-en-2-yloxyphenyl)-N-propylbutan-2-amine
CID 62389850
4-[1-(4-ethenylphenoxy)ethoxymethyl]phenol
CID 89096007
[4-[1-(2-methylpropoxy)ethoxy]phenyl]methyl 2-methylpropanoate
CID 157135527
[4-(aminomethyl)phenyl]methyl 2-methylpropanoate
CID 166101467
2-[4-(hydroxymethyl)phenoxy]propanamide
CID 43082830
but-3-en-2-yl 4-(bromomethyl)benzoate
CID 67839392

Frequently Asked Questions

What is the IUPAC name of (4-but-3-en-2-yloxyphenyl)methyl carbonobromidate?
The IUPAC name of (4-but-3-en-2-yloxyphenyl)methyl carbonobromidate (CID 142945706) is (4-but-3-en-2-yloxyphenyl)methyl carbonobromidate.
What is the SMILES notation for (4-but-3-en-2-yloxyphenyl)methyl carbonobromidate?
The canonical SMILES for (4-but-3-en-2-yloxyphenyl)methyl carbonobromidate is C=CC(C)Oc1ccc(COC(=O)Br)cc1.
What is the InChIKey of (4-but-3-en-2-yloxyphenyl)methyl carbonobromidate?
The InChIKey is LFLPAKWBCCRLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-3-9(2)16-11-6-4-10(5-7-11)8-15-12(13)14/h3-7,9H,1,8H2,2H3.
What are the key properties of (4-but-3-en-2-yloxyphenyl)methyl carbonobromidate?
(4-but-3-en-2-yloxyphenyl)methyl carbonobromidate has a molecular weight of 285.14 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-but-3-en-2-yloxyphenyl)methyl carbonobromidate is sourced from PubChem (CID 142945706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).