bicyclo[5.1.0]octa-2,4-diene-8-carbonyl chloride

C9H9ClO — CID 45081414

IUPACbicyclo[5.1.0]octa-2,4-diene-8-carbonyl chloride
SMILESO=C(Cl)C1C2C=CC=CCC21
InChIInChI=1S/C9H9ClO/c10-9(11)8-6-4-2-1-3-5-7(6)8/h1-4,6-8H,5H2
InChIKeyIZJAMHAPQKAYDB-UHFFFAOYSA-N
MW168.62 g/mol
LogP2.13
Rot. Bonds1

About bicyclo[5.1.0]octa-2,4-diene-8-carbonyl chloride

bicyclo[5.1.0]octa-2,4-diene-8-carbonyl chloride (PubChem CID 45081414) has the molecular formula C9H9ClO and a molecular weight of 168.62 g/mol. Its IUPAC name is bicyclo[5.1.0]octa-2,4-diene-8-carbonyl chloride.

Molecular Properties

Compound Namebicyclo[5.1.0]octa-2,4-diene-8-carbonyl chloride
PubChem CID45081414
Molecular FormulaC9H9ClO
Molecular Weight168.62 g/mol
Exact Mass168.03
IUPAC Namebicyclo[5.1.0]octa-2,4-diene-8-carbonyl chloride
SMILESO=C(Cl)C1C2C=CC=CCC21
InChIInChI=1S/C9H9ClO/c10-9(11)8-6-4-2-1-3-5-7(6)8/h1-4,6-8H,5H2
InChIKeyIZJAMHAPQKAYDB-UHFFFAOYSA-N
XLogP2.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.62
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-cyclooct-4-ene-1-carbonyl chloride
CID 12430211
6-Chloro-4-fluorobicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride
CID 87205930
4,6-Difluorobicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride
CID 87205951
3-(4-Fluorocyclohexa-2,4-dien-1-yl)propanoyl chloride
CID 132059333
3-(5-Fluorocyclohexa-2,4-dien-1-yl)propanoyl chloride
CID 132059344
2-Cyclohex-3-en-1-ylacetyl chloride
CID 89151584
4-Cycloheptene-1-carboxylic acid chloride
CID 12430217
4-Cyclooctene-1-carbonyl chloride
CID 53426583
4,6-Dichlorobicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride
CID 87205958
6-Methylbicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride
CID 87206000
2-Methylidenecyclohex-3-ene-1-carbonyl chloride
CID 88557280
(1R)-2-[(1R)-cyclohexa-2,4-dien-1-yl]cyclopropane-1-carbonyl chloride
CID 88927777

Frequently Asked Questions

What is the IUPAC name of bicyclo[5.1.0]octa-2,4-diene-8-carbonyl chloride?
The IUPAC name of bicyclo[5.1.0]octa-2,4-diene-8-carbonyl chloride (CID 45081414) is bicyclo[5.1.0]octa-2,4-diene-8-carbonyl chloride.
What is the SMILES notation for bicyclo[5.1.0]octa-2,4-diene-8-carbonyl chloride?
The canonical SMILES for bicyclo[5.1.0]octa-2,4-diene-8-carbonyl chloride is O=C(Cl)C1C2C=CC=CCC21.
What is the InChIKey of bicyclo[5.1.0]octa-2,4-diene-8-carbonyl chloride?
The InChIKey is IZJAMHAPQKAYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO/c10-9(11)8-6-4-2-1-3-5-7(6)8/h1-4,6-8H,5H2.
What are the key properties of bicyclo[5.1.0]octa-2,4-diene-8-carbonyl chloride?
bicyclo[5.1.0]octa-2,4-diene-8-carbonyl chloride has a molecular weight of 168.62 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[5.1.0]octa-2,4-diene-8-carbonyl chloride is sourced from PubChem (CID 45081414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).