(Z)-2-methyl-3-(2,3,6-trichlorophenyl)prop-2-enal

C10H7Cl3O — CID 79330597

IUPAC(Z)-2-methyl-3-(2,3,6-trichlorophenyl)prop-2-enal
SMILESC/C(C=O)=C/c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C10H7Cl3O/c1-6(5-14)4-7-8(11)2-3-9(12)10(7)13/h2-5H,1H3/b6-4-
InChIKeyMZLXXFJZPPJZCB-XQRVVYSFSA-N
MW249.52 g/mol
LogP4.25
Rot. Bonds2

About (Z)-2-methyl-3-(2,3,6-trichlorophenyl)prop-2-enal

(Z)-2-methyl-3-(2,3,6-trichlorophenyl)prop-2-enal (PubChem CID 79330597) has the molecular formula C10H7Cl3O and a molecular weight of 249.52 g/mol. Its IUPAC name is (Z)-2-methyl-3-(2,3,6-trichlorophenyl)prop-2-enal.

Molecular Properties

Compound Name(Z)-2-methyl-3-(2,3,6-trichlorophenyl)prop-2-enal
PubChem CID79330597
Molecular FormulaC10H7Cl3O
Molecular Weight249.52 g/mol
Exact Mass247.96
IUPAC Name(Z)-2-methyl-3-(2,3,6-trichlorophenyl)prop-2-enal
SMILESC/C(C=O)=C/c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C10H7Cl3O/c1-6(5-14)4-7-8(11)2-3-9(12)10(7)13/h2-5H,1H3/b6-4-
InChIKeyMZLXXFJZPPJZCB-XQRVVYSFSA-N
XLogP4.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.52
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-3-(2,3,6-trichlorophenyl)prop-2-enal?
The IUPAC name of (Z)-2-methyl-3-(2,3,6-trichlorophenyl)prop-2-enal (CID 79330597) is (Z)-2-methyl-3-(2,3,6-trichlorophenyl)prop-2-enal.
What is the SMILES notation for (Z)-2-methyl-3-(2,3,6-trichlorophenyl)prop-2-enal?
The canonical SMILES for (Z)-2-methyl-3-(2,3,6-trichlorophenyl)prop-2-enal is C/C(C=O)=C/c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of (Z)-2-methyl-3-(2,3,6-trichlorophenyl)prop-2-enal?
The InChIKey is MZLXXFJZPPJZCB-XQRVVYSFSA-N. The full InChI is InChI=1S/C10H7Cl3O/c1-6(5-14)4-7-8(11)2-3-9(12)10(7)13/h2-5H,1H3/b6-4-.
What are the key properties of (Z)-2-methyl-3-(2,3,6-trichlorophenyl)prop-2-enal?
(Z)-2-methyl-3-(2,3,6-trichlorophenyl)prop-2-enal has a molecular weight of 249.52 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-3-(2,3,6-trichlorophenyl)prop-2-enal is sourced from PubChem (CID 79330597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).