(1E,3E,7Z)-3-bromocycloocta-1,3,7-triene-1-carbaldehyde

C9H9BrO — CID 143700536

IUPAC(1E,3E,7Z)-3-bromocycloocta-1,3,7-triene-1-carbaldehyde
SMILESO=CC1=C/C(Br)=C\CC/C=C\1
InChIInChI=1S/C9H9BrO/c10-9-5-3-1-2-4-8(6-9)7-11/h2,4-7H,1,3H2/b4-2-,8-6+,9-5+
InChIKeyCZJBGRVSNBXKPR-JNSBCCCPSA-N
MW213.07 g/mol
LogP2.74
Rot. Bonds1

About (1E,3E,7Z)-3-bromocycloocta-1,3,7-triene-1-carbaldehyde

(1E,3E,7Z)-3-bromocycloocta-1,3,7-triene-1-carbaldehyde (PubChem CID 143700536) has the molecular formula C9H9BrO and a molecular weight of 213.07 g/mol. Its IUPAC name is (1E,3E,7Z)-3-bromocycloocta-1,3,7-triene-1-carbaldehyde.

Molecular Properties

Compound Name(1E,3E,7Z)-3-bromocycloocta-1,3,7-triene-1-carbaldehyde
PubChem CID143700536
Molecular FormulaC9H9BrO
Molecular Weight213.07 g/mol
Exact Mass211.98
IUPAC Name(1E,3E,7Z)-3-bromocycloocta-1,3,7-triene-1-carbaldehyde
SMILESO=CC1=C/C(Br)=C\CC/C=C\1
InChIInChI=1S/C9H9BrO/c10-9-5-3-1-2-4-8(6-9)7-11/h2,4-7H,1,3H2/b4-2-,8-6+,9-5+
InChIKeyCZJBGRVSNBXKPR-JNSBCCCPSA-N
XLogP2.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.07
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-aminopropanoic acid;cyclohexa-1,5-diene-1-carbaldehyde
CID 18641861
(Z)-3-cyclohexa-1,5-dien-1-ylprop-2-enal
CID 143108050
(1E,3Z)-2-bromocycloocta-1,3-diene
CID 14316947
acetaldehyde;2-methylcyclohexa-1,3-diene
CID 144635088
3-bromo-1-methylcyclohepta-1,3-diene
CID 163730925
cyclohexa-1,5-dien-1-yl formate
CID 21076533
(2S)-3-cyclohexa-1,5-dien-1-yl-2-methylpropanal
CID 144910636
(5E)-4-bromo-2-ethylcyclonona-1,3,5-triene
CID 174091096
1-(2-cyclohexa-1,5-dien-1-ylethenyl)-4-methylbenzene
CID 143018171
2-cyclohexa-1,5-dien-1-ylsulfanylbenzaldehyde
CID 145113291
(2E,6E,10Z,14E)-cyclopentadeca-2,6,10,14-tetraen-1-one
CID 22818646
methane;2-methylcyclohexa-1,3-diene
CID 143188946

Frequently Asked Questions

What is the IUPAC name of (1E,3E,7Z)-3-bromocycloocta-1,3,7-triene-1-carbaldehyde?
The IUPAC name of (1E,3E,7Z)-3-bromocycloocta-1,3,7-triene-1-carbaldehyde (CID 143700536) is (1E,3E,7Z)-3-bromocycloocta-1,3,7-triene-1-carbaldehyde.
What is the SMILES notation for (1E,3E,7Z)-3-bromocycloocta-1,3,7-triene-1-carbaldehyde?
The canonical SMILES for (1E,3E,7Z)-3-bromocycloocta-1,3,7-triene-1-carbaldehyde is O=CC1=C/C(Br)=C\CC/C=C\1.
What is the InChIKey of (1E,3E,7Z)-3-bromocycloocta-1,3,7-triene-1-carbaldehyde?
The InChIKey is CZJBGRVSNBXKPR-JNSBCCCPSA-N. The full InChI is InChI=1S/C9H9BrO/c10-9-5-3-1-2-4-8(6-9)7-11/h2,4-7H,1,3H2/b4-2-,8-6+,9-5+.
What are the key properties of (1E,3E,7Z)-3-bromocycloocta-1,3,7-triene-1-carbaldehyde?
(1E,3E,7Z)-3-bromocycloocta-1,3,7-triene-1-carbaldehyde has a molecular weight of 213.07 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,7Z)-3-bromocycloocta-1,3,7-triene-1-carbaldehyde is sourced from PubChem (CID 143700536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).