(3E)-2-chloro-3-(hydroxymethylidene)cyclopentene-1-carbaldehyde

C7H7ClO2 — CID 15250429

IUPAC(3E)-2-chloro-3-(hydroxymethylidene)cyclopentene-1-carbaldehyde
SMILESO=CC1=C(Cl)/C(=C/O)CC1
InChIInChI=1S/C7H7ClO2/c8-7-5(3-9)1-2-6(7)4-10/h3-4,9H,1-2H2/b5-3+
InChIKeyRXOKSCBSYXWODQ-HWKANZROSA-N
MW158.58 g/mol
LogP1.91
Rot. Bonds1

About (3E)-2-chloro-3-(hydroxymethylidene)cyclopentene-1-carbaldehyde

(3E)-2-chloro-3-(hydroxymethylidene)cyclopentene-1-carbaldehyde (PubChem CID 15250429) has the molecular formula C7H7ClO2 and a molecular weight of 158.58 g/mol. Its IUPAC name is (3E)-2-chloro-3-(hydroxymethylidene)cyclopentene-1-carbaldehyde.

Molecular Properties

Compound Name(3E)-2-chloro-3-(hydroxymethylidene)cyclopentene-1-carbaldehyde
PubChem CID15250429
Molecular FormulaC7H7ClO2
Molecular Weight158.58 g/mol
Exact Mass158.01
IUPAC Name(3E)-2-chloro-3-(hydroxymethylidene)cyclopentene-1-carbaldehyde
SMILESO=CC1=C(Cl)/C(=C/O)CC1
InChIInChI=1S/C7H7ClO2/c8-7-5(3-9)1-2-6(7)4-10/h3-4,9H,1-2H2/b5-3+
InChIKeyRXOKSCBSYXWODQ-HWKANZROSA-N
XLogP1.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.58
LogP ≤ 51.91
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 (3E)-2-chloro-3-(hydroxymethylidene)cyclopentene-1-carbaldehyde?
The IUPAC name of (3E)-2-chloro-3-(hydroxymethylidene)cyclopentene-1-carbaldehyde (CID 15250429) is (3E)-2-chloro-3-(hydroxymethylidene)cyclopentene-1-carbaldehyde.
What is the SMILES notation for (3E)-2-chloro-3-(hydroxymethylidene)cyclopentene-1-carbaldehyde?
The canonical SMILES for (3E)-2-chloro-3-(hydroxymethylidene)cyclopentene-1-carbaldehyde is O=CC1=C(Cl)/C(=C/O)CC1.
What is the InChIKey of (3E)-2-chloro-3-(hydroxymethylidene)cyclopentene-1-carbaldehyde?
The InChIKey is RXOKSCBSYXWODQ-HWKANZROSA-N. The full InChI is InChI=1S/C7H7ClO2/c8-7-5(3-9)1-2-6(7)4-10/h3-4,9H,1-2H2/b5-3+.
What are the key properties of (3E)-2-chloro-3-(hydroxymethylidene)cyclopentene-1-carbaldehyde?
(3E)-2-chloro-3-(hydroxymethylidene)cyclopentene-1-carbaldehyde has a molecular weight of 158.58 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-chloro-3-(hydroxymethylidene)cyclopentene-1-carbaldehyde is sourced from PubChem (CID 15250429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).