(2Z)-2-[(2-chloro-3-hydroxyphenyl)methylidene]-3-methylbutanal

C12H13ClO2 — CID 131356515

IUPAC(2Z)-2-[(2-chloro-3-hydroxyphenyl)methylidene]-3-methylbutanal
SMILESCC(C)/C(C=O)=C/c1cccc(O)c1Cl
InChIInChI=1S/C12H13ClO2/c1-8(2)10(7-14)6-9-4-3-5-11(15)12(9)13/h3-8,15H,1-2H3/b10-6+
InChIKeyJVACBIIUVSHYRI-UXBLZVDNSA-N
MW224.69 g/mol
LogP3.28
Rot. Bonds3

About (2Z)-2-[(2-chloro-3-hydroxyphenyl)methylidene]-3-methylbutanal

(2Z)-2-[(2-chloro-3-hydroxyphenyl)methylidene]-3-methylbutanal (PubChem CID 131356515) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is (2Z)-2-[(2-chloro-3-hydroxyphenyl)methylidene]-3-methylbutanal.

Molecular Properties

Compound Name(2Z)-2-[(2-chloro-3-hydroxyphenyl)methylidene]-3-methylbutanal
PubChem CID131356515
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name(2Z)-2-[(2-chloro-3-hydroxyphenyl)methylidene]-3-methylbutanal
SMILESCC(C)/C(C=O)=C/c1cccc(O)c1Cl
InChIInChI=1S/C12H13ClO2/c1-8(2)10(7-14)6-9-4-3-5-11(15)12(9)13/h3-8,15H,1-2H3/b10-6+
InChIKeyJVACBIIUVSHYRI-UXBLZVDNSA-N
XLogP3.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2Z)-2-[(2-chloro-3-hydroxyphenyl)methylidene]-3-methylbutanal?
The IUPAC name of (2Z)-2-[(2-chloro-3-hydroxyphenyl)methylidene]-3-methylbutanal (CID 131356515) is (2Z)-2-[(2-chloro-3-hydroxyphenyl)methylidene]-3-methylbutanal.
What is the SMILES notation for (2Z)-2-[(2-chloro-3-hydroxyphenyl)methylidene]-3-methylbutanal?
The canonical SMILES for (2Z)-2-[(2-chloro-3-hydroxyphenyl)methylidene]-3-methylbutanal is CC(C)/C(C=O)=C/c1cccc(O)c1Cl.
What is the InChIKey of (2Z)-2-[(2-chloro-3-hydroxyphenyl)methylidene]-3-methylbutanal?
The InChIKey is JVACBIIUVSHYRI-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-8(2)10(7-14)6-9-4-3-5-11(15)12(9)13/h3-8,15H,1-2H3/b10-6+.
What are the key properties of (2Z)-2-[(2-chloro-3-hydroxyphenyl)methylidene]-3-methylbutanal?
(2Z)-2-[(2-chloro-3-hydroxyphenyl)methylidene]-3-methylbutanal has a molecular weight of 224.69 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2-chloro-3-hydroxyphenyl)methylidene]-3-methylbutanal is sourced from PubChem (CID 131356515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).