(4-bromocyclohexa-1,3-dien-1-yl)methyl acetate

C9H11BrO2 — CID 145353867

IUPAC(4-bromocyclohexa-1,3-dien-1-yl)methyl acetate
SMILESCC(=O)OCC1=CC=C(Br)CC1
InChIInChI=1S/C9H11BrO2/c1-7(11)12-6-8-2-4-9(10)5-3-8/h2,4H,3,5-6H2,1H3
InChIKeyYDTVCGCWANOCGP-UHFFFAOYSA-N
MW231.09 g/mol
LogP2.55
Rot. Bonds2

About (4-bromocyclohexa-1,3-dien-1-yl)methyl acetate

(4-bromocyclohexa-1,3-dien-1-yl)methyl acetate (PubChem CID 145353867) has the molecular formula C9H11BrO2 and a molecular weight of 231.09 g/mol. Its IUPAC name is (4-bromocyclohexa-1,3-dien-1-yl)methyl acetate.

Molecular Properties

Compound Name(4-bromocyclohexa-1,3-dien-1-yl)methyl acetate
PubChem CID145353867
Molecular FormulaC9H11BrO2
Molecular Weight231.09 g/mol
Exact Mass229.99
IUPAC Name(4-bromocyclohexa-1,3-dien-1-yl)methyl acetate
SMILESCC(=O)OCC1=CC=C(Br)CC1
InChIInChI=1S/C9H11BrO2/c1-7(11)12-6-8-2-4-9(10)5-3-8/h2,4H,3,5-6H2,1H3
InChIKeyYDTVCGCWANOCGP-UHFFFAOYSA-N
XLogP2.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[3,5,7-tris(acetyloxymethyl)cycloocta-1,3,5,7-tetraen-1-yl]methyl acetate
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cyclooctatetraenylmethyl acetate
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(5-bromo-2-pyridinyl)methyl acetate
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2H-pyran-4-ylmethyl acetate
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[5-(acetyloxymethyl)-3-bromo-2,4-dimethylphenyl]methyl acetate
CID 86673308
(2-bromo-5-methyl-1,3-thiazol-4-yl)methyl acetate
CID 58127777
(2-bromo-6-methyl-3-pyridinyl)methyl acetate
CID 130132753
(2,6-dibromo-4-fluorophenyl)methyl acetate
CID 67016593
[3,7,8-tris(acetyloxymethyl)phenazin-2-yl]methyl acetate
CID 2748014
[3,6,7-tris(acetyloxymethyl)-1,4,5,8-tetrahydronaphthalen-2-yl]methyl acetate
CID 10093584
6-(acetyloxymethyl)naphthalene-2-carboxylic acid
CID 15589960
(2-bromo-4-chloro-3-pyridinyl)methyl acetate
CID 131319489

Frequently Asked Questions

What is the IUPAC name of (4-bromocyclohexa-1,3-dien-1-yl)methyl acetate?
The IUPAC name of (4-bromocyclohexa-1,3-dien-1-yl)methyl acetate (CID 145353867) is (4-bromocyclohexa-1,3-dien-1-yl)methyl acetate.
What is the SMILES notation for (4-bromocyclohexa-1,3-dien-1-yl)methyl acetate?
The canonical SMILES for (4-bromocyclohexa-1,3-dien-1-yl)methyl acetate is CC(=O)OCC1=CC=C(Br)CC1.
What is the InChIKey of (4-bromocyclohexa-1,3-dien-1-yl)methyl acetate?
The InChIKey is YDTVCGCWANOCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2/c1-7(11)12-6-8-2-4-9(10)5-3-8/h2,4H,3,5-6H2,1H3.
What are the key properties of (4-bromocyclohexa-1,3-dien-1-yl)methyl acetate?
(4-bromocyclohexa-1,3-dien-1-yl)methyl acetate has a molecular weight of 231.09 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromocyclohexa-1,3-dien-1-yl)methyl acetate is sourced from PubChem (CID 145353867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).