(4E)-3-chloro-4-(hydroxymethylidene)bicyclo[3.2.1]oct-2-ene-2-carbaldehyde

C10H11ClO2 — CID 25232964

IUPAC(4E)-3-chloro-4-(hydroxymethylidene)bicyclo[3.2.1]oct-2-ene-2-carbaldehyde
SMILESO=CC1=C(Cl)/C(=C/O)C2CCC1C2
InChIInChI=1S/C10H11ClO2/c11-10-8(4-12)6-1-2-7(3-6)9(10)5-13/h4-7,12H,1-3H2/b8-4+
InChIKeyGPJSTYGDABTHIU-XBXARRHUSA-N
MW198.65 g/mol
LogP2.55
Rot. Bonds1

About (4E)-3-chloro-4-(hydroxymethylidene)bicyclo[3.2.1]oct-2-ene-2-carbaldehyde

(4E)-3-chloro-4-(hydroxymethylidene)bicyclo[3.2.1]oct-2-ene-2-carbaldehyde (PubChem CID 25232964) has the molecular formula C10H11ClO2 and a molecular weight of 198.65 g/mol. Its IUPAC name is (4E)-3-chloro-4-(hydroxymethylidene)bicyclo[3.2.1]oct-2-ene-2-carbaldehyde.

Molecular Properties

Compound Name(4E)-3-chloro-4-(hydroxymethylidene)bicyclo[3.2.1]oct-2-ene-2-carbaldehyde
PubChem CID25232964
Molecular FormulaC10H11ClO2
Molecular Weight198.65 g/mol
Exact Mass198.04
IUPAC Name(4E)-3-chloro-4-(hydroxymethylidene)bicyclo[3.2.1]oct-2-ene-2-carbaldehyde
SMILESO=CC1=C(Cl)/C(=C/O)C2CCC1C2
InChIInChI=1S/C10H11ClO2/c11-10-8(4-12)6-1-2-7(3-6)9(10)5-13/h4-7,12H,1-3H2/b8-4+
InChIKeyGPJSTYGDABTHIU-XBXARRHUSA-N
XLogP2.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (4E)-3-chloro-4-(hydroxymethylidene)bicyclo[3.2.1]oct-2-ene-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4E)-3-chloro-4-(hydroxymethylidene)bicyclo[3.2.1]oct-2-ene-2-carbaldehyde?
The IUPAC name of (4E)-3-chloro-4-(hydroxymethylidene)bicyclo[3.2.1]oct-2-ene-2-carbaldehyde (CID 25232964) is (4E)-3-chloro-4-(hydroxymethylidene)bicyclo[3.2.1]oct-2-ene-2-carbaldehyde.
What is the SMILES notation for (4E)-3-chloro-4-(hydroxymethylidene)bicyclo[3.2.1]oct-2-ene-2-carbaldehyde?
The canonical SMILES for (4E)-3-chloro-4-(hydroxymethylidene)bicyclo[3.2.1]oct-2-ene-2-carbaldehyde is O=CC1=C(Cl)/C(=C/O)C2CCC1C2.
What is the InChIKey of (4E)-3-chloro-4-(hydroxymethylidene)bicyclo[3.2.1]oct-2-ene-2-carbaldehyde?
The InChIKey is GPJSTYGDABTHIU-XBXARRHUSA-N. The full InChI is InChI=1S/C10H11ClO2/c11-10-8(4-12)6-1-2-7(3-6)9(10)5-13/h4-7,12H,1-3H2/b8-4+.
What are the key properties of (4E)-3-chloro-4-(hydroxymethylidene)bicyclo[3.2.1]oct-2-ene-2-carbaldehyde?
(4E)-3-chloro-4-(hydroxymethylidene)bicyclo[3.2.1]oct-2-ene-2-carbaldehyde has a molecular weight of 198.65 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-chloro-4-(hydroxymethylidene)bicyclo[3.2.1]oct-2-ene-2-carbaldehyde is sourced from PubChem (CID 25232964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).