2,5,7-trichlorocyclohepta-1,4,6-triene-1-carbaldehyde

C8H5Cl3O — CID 139324956

IUPAC2,5,7-trichlorocyclohepta-1,4,6-triene-1-carbaldehyde
SMILESO=CC1=C(Cl)CC=C(Cl)C=C1Cl
InChIInChI=1S/C8H5Cl3O/c9-5-1-2-7(10)6(4-12)8(11)3-5/h1,3-4H,2H2
InChIKeyQDRDICYAXSMHQQ-UHFFFAOYSA-N
MW223.49 g/mol
LogP3.33
Rot. Bonds1

About 2,5,7-trichlorocyclohepta-1,4,6-triene-1-carbaldehyde

2,5,7-trichlorocyclohepta-1,4,6-triene-1-carbaldehyde (PubChem CID 139324956) has the molecular formula C8H5Cl3O and a molecular weight of 223.49 g/mol. Its IUPAC name is 2,5,7-trichlorocyclohepta-1,4,6-triene-1-carbaldehyde.

Molecular Properties

Compound Name2,5,7-trichlorocyclohepta-1,4,6-triene-1-carbaldehyde
PubChem CID139324956
Molecular FormulaC8H5Cl3O
Molecular Weight223.49 g/mol
Exact Mass221.94
IUPAC Name2,5,7-trichlorocyclohepta-1,4,6-triene-1-carbaldehyde
SMILESO=CC1=C(Cl)CC=C(Cl)C=C1Cl
InChIInChI=1S/C8H5Cl3O/c9-5-1-2-7(10)6(4-12)8(11)3-5/h1,3-4H,2H2
InChIKeyQDRDICYAXSMHQQ-UHFFFAOYSA-N
XLogP3.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.49
LogP ≤ 53.33
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

(2E,4Z,6E)-4,8-dichloro-3,7-dimethylocta-2,4,6-trienal
CID 16215040
(Z)-3-chloro-3-cyclohepta-1,3,5-trien-1-ylprop-2-enal
CID 15203311
3-Chloro-5-fluorocyclohepta-1,3,6-triene-1-carbaldehyde
CID 143623319
(E)-2-[(E)-2-chloroprop-1-enyl]pent-2-enal
CID 88935089
(2E,3Z)-5-chloro-4-methyl-2-propylidenehexa-3,5-dienal
CID 89139672
6-Chlorocyclohexa-1,5-diene-1-carbaldehyde
CID 90817573
5-Chlorocyclohepta-1,3,6-triene-1-carbaldehyde
CID 90895965
6,7-Dichlorocyclohepta-1,4,6-triene-1-carbaldehyde
CID 117748309
(2E,4E)-6-chloro-2,4-dimethylhepta-2,4,6-trienal
CID 118971154
(2Z,3E)-2-butan-2-ylidene-3-chlorohexa-3,5-dienal
CID 132193741
(3E)-3-chloro-5-methyl-2-methylidenehexa-3,5-dienal
CID 141874618
5-Chlorocyclohepta-1,4,6-triene-1-carbaldehyde
CID 142141262

Frequently Asked Questions

What is the IUPAC name of 2,5,7-trichlorocyclohepta-1,4,6-triene-1-carbaldehyde?
The IUPAC name of 2,5,7-trichlorocyclohepta-1,4,6-triene-1-carbaldehyde (CID 139324956) is 2,5,7-trichlorocyclohepta-1,4,6-triene-1-carbaldehyde.
What is the SMILES notation for 2,5,7-trichlorocyclohepta-1,4,6-triene-1-carbaldehyde?
The canonical SMILES for 2,5,7-trichlorocyclohepta-1,4,6-triene-1-carbaldehyde is O=CC1=C(Cl)CC=C(Cl)C=C1Cl.
What is the InChIKey of 2,5,7-trichlorocyclohepta-1,4,6-triene-1-carbaldehyde?
The InChIKey is QDRDICYAXSMHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl3O/c9-5-1-2-7(10)6(4-12)8(11)3-5/h1,3-4H,2H2.
What are the key properties of 2,5,7-trichlorocyclohepta-1,4,6-triene-1-carbaldehyde?
2,5,7-trichlorocyclohepta-1,4,6-triene-1-carbaldehyde has a molecular weight of 223.49 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,7-trichlorocyclohepta-1,4,6-triene-1-carbaldehyde is sourced from PubChem (CID 139324956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).