(1S,6E)-2-chloro-6-(hydroxymethylidene)cyclohexa-2,4-dien-1-ol

C7H7ClO2 — CID 173495442

IUPAC(1S,6E)-2-chloro-6-(hydroxymethylidene)cyclohexa-2,4-dien-1-ol
SMILESO/C=C1\C=CC=C(Cl)[C@H]1O
InChIInChI=1S/C7H7ClO2/c8-6-3-1-2-5(4-9)7(6)10/h1-4,7,9-10H/b5-4+/t7-/m0/s1
InChIKeyBAUSAXSEFUCTGN-KPJROHGDSA-N
MW158.58 g/mol
LogP1.48
Rot. Bonds

About (1S,6E)-2-chloro-6-(hydroxymethylidene)cyclohexa-2,4-dien-1-ol

(1S,6E)-2-chloro-6-(hydroxymethylidene)cyclohexa-2,4-dien-1-ol (PubChem CID 173495442) has the molecular formula C7H7ClO2 and a molecular weight of 158.58 g/mol. Its IUPAC name is (1S,6E)-2-chloro-6-(hydroxymethylidene)cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name(1S,6E)-2-chloro-6-(hydroxymethylidene)cyclohexa-2,4-dien-1-ol
PubChem CID173495442
Molecular FormulaC7H7ClO2
Molecular Weight158.58 g/mol
Exact Mass158.01
IUPAC Name(1S,6E)-2-chloro-6-(hydroxymethylidene)cyclohexa-2,4-dien-1-ol
SMILESO/C=C1\C=CC=C(Cl)[C@H]1O
InChIInChI=1S/C7H7ClO2/c8-6-3-1-2-5(4-9)7(6)10/h1-4,7,9-10H/b5-4+/t7-/m0/s1
InChIKeyBAUSAXSEFUCTGN-KPJROHGDSA-N
XLogP1.48
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.58
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6E)-2-chloro-6-(hydroxymethylidene)cyclohexa-2,4-dien-1-ol?
The IUPAC name of (1S,6E)-2-chloro-6-(hydroxymethylidene)cyclohexa-2,4-dien-1-ol (CID 173495442) is (1S,6E)-2-chloro-6-(hydroxymethylidene)cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for (1S,6E)-2-chloro-6-(hydroxymethylidene)cyclohexa-2,4-dien-1-ol?
The canonical SMILES for (1S,6E)-2-chloro-6-(hydroxymethylidene)cyclohexa-2,4-dien-1-ol is O/C=C1\C=CC=C(Cl)[C@H]1O.
What is the InChIKey of (1S,6E)-2-chloro-6-(hydroxymethylidene)cyclohexa-2,4-dien-1-ol?
The InChIKey is BAUSAXSEFUCTGN-KPJROHGDSA-N. The full InChI is InChI=1S/C7H7ClO2/c8-6-3-1-2-5(4-9)7(6)10/h1-4,7,9-10H/b5-4+/t7-/m0/s1.
What are the key properties of (1S,6E)-2-chloro-6-(hydroxymethylidene)cyclohexa-2,4-dien-1-ol?
(1S,6E)-2-chloro-6-(hydroxymethylidene)cyclohexa-2,4-dien-1-ol has a molecular weight of 158.58 g/mol, XLogP of 1.48, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6E)-2-chloro-6-(hydroxymethylidene)cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 173495442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).