(Z)-3-chloro-3-cyclohepta-1,3,5-trien-1-ylprop-2-enal

C10H9ClO — CID 15203311

IUPAC(Z)-3-chloro-3-cyclohepta-1,3,5-trien-1-ylprop-2-enal
SMILESO=C/C=C(\Cl)C1=CC=CC=CC1
InChIInChI=1S/C10H9ClO/c11-10(7-8-12)9-5-3-1-2-4-6-9/h1-5,7-8H,6H2/b10-7-
InChIKeyHLTPVTYLPPPEKZ-YFHOEESVSA-N
MW180.63 g/mol
LogP2.75
Rot. Bonds2

About (Z)-3-chloro-3-cyclohepta-1,3,5-trien-1-ylprop-2-enal

(Z)-3-chloro-3-cyclohepta-1,3,5-trien-1-ylprop-2-enal (PubChem CID 15203311) has the molecular formula C10H9ClO and a molecular weight of 180.63 g/mol. Its IUPAC name is (Z)-3-chloro-3-cyclohepta-1,3,5-trien-1-ylprop-2-enal.

Molecular Properties

Compound Name(Z)-3-chloro-3-cyclohepta-1,3,5-trien-1-ylprop-2-enal
PubChem CID15203311
Molecular FormulaC10H9ClO
Molecular Weight180.63 g/mol
Exact Mass180.03
IUPAC Name(Z)-3-chloro-3-cyclohepta-1,3,5-trien-1-ylprop-2-enal
SMILESO=C/C=C(\Cl)C1=CC=CC=CC1
InChIInChI=1S/C10H9ClO/c11-10(7-8-12)9-5-3-1-2-4-6-9/h1-5,7-8H,6H2/b10-7-
InChIKeyHLTPVTYLPPPEKZ-YFHOEESVSA-N
XLogP2.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.63
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-chloro-3-cyclohepta-1,3,5-trien-1-ylprop-2-enal?
The IUPAC name of (Z)-3-chloro-3-cyclohepta-1,3,5-trien-1-ylprop-2-enal (CID 15203311) is (Z)-3-chloro-3-cyclohepta-1,3,5-trien-1-ylprop-2-enal.
What is the SMILES notation for (Z)-3-chloro-3-cyclohepta-1,3,5-trien-1-ylprop-2-enal?
The canonical SMILES for (Z)-3-chloro-3-cyclohepta-1,3,5-trien-1-ylprop-2-enal is O=C/C=C(\Cl)C1=CC=CC=CC1.
What is the InChIKey of (Z)-3-chloro-3-cyclohepta-1,3,5-trien-1-ylprop-2-enal?
The InChIKey is HLTPVTYLPPPEKZ-YFHOEESVSA-N. The full InChI is InChI=1S/C10H9ClO/c11-10(7-8-12)9-5-3-1-2-4-6-9/h1-5,7-8H,6H2/b10-7-.
What are the key properties of (Z)-3-chloro-3-cyclohepta-1,3,5-trien-1-ylprop-2-enal?
(Z)-3-chloro-3-cyclohepta-1,3,5-trien-1-ylprop-2-enal has a molecular weight of 180.63 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-chloro-3-cyclohepta-1,3,5-trien-1-ylprop-2-enal is sourced from PubChem (CID 15203311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).