2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde

C8H9ClO2 — CID 71399995

IUPAC2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde
SMILESO=CC1=C(Cl)C(=CO)CCC1
InChIInChI=1S/C8H9ClO2/c9-8-6(4-10)2-1-3-7(8)5-11/h4-5,10H,1-3H2
InChIKeyJWUQFQYYMGMPKE-UHFFFAOYSA-N
MW172.61 g/mol
LogP2.30
Rot. Bonds1

About 2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde

2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde (PubChem CID 71399995) has the molecular formula C8H9ClO2 and a molecular weight of 172.61 g/mol. Its IUPAC name is 2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde
PubChem CID71399995
Molecular FormulaC8H9ClO2
Molecular Weight172.61 g/mol
Exact Mass172.03
IUPAC Name2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde
SMILESO=CC1=C(Cl)C(=CO)CCC1
InChIInChI=1S/C8H9ClO2/c9-8-6(4-10)2-1-3-7(8)5-11/h4-5,10H,1-3H2
InChIKeyJWUQFQYYMGMPKE-UHFFFAOYSA-N
XLogP2.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 52.30
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde?
The IUPAC name of 2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde (CID 71399995) is 2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde.
What is the SMILES notation for 2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde?
The canonical SMILES for 2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde is O=CC1=C(Cl)C(=CO)CCC1.
What is the InChIKey of 2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde?
The InChIKey is JWUQFQYYMGMPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO2/c9-8-6(4-10)2-1-3-7(8)5-11/h4-5,10H,1-3H2.
What are the key properties of 2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde?
2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde has a molecular weight of 172.61 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde is sourced from PubChem (CID 71399995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).