1-chloro-3-[(E)-2-methoxyethenyl]-2-methylbenzene

C10H11ClO — CID 167713006

IUPAC1-chloro-3-[(E)-2-methoxyethenyl]-2-methylbenzene
SMILESCO/C=C/c1cccc(Cl)c1C
InChIInChI=1S/C10H11ClO/c1-8-9(6-7-12-2)4-3-5-10(8)11/h3-7H,1-2H3/b7-6+
InChIKeyANPKEQYABYMQCQ-VOTSOKGWSA-N
MW182.65 g/mol
LogP3.27
Rot. Bonds2

About 1-chloro-3-[(E)-2-methoxyethenyl]-2-methylbenzene

1-chloro-3-[(E)-2-methoxyethenyl]-2-methylbenzene (PubChem CID 167713006) has the molecular formula C10H11ClO and a molecular weight of 182.65 g/mol. Its IUPAC name is 1-chloro-3-[(E)-2-methoxyethenyl]-2-methylbenzene.

Molecular Properties

Compound Name1-chloro-3-[(E)-2-methoxyethenyl]-2-methylbenzene
PubChem CID167713006
Molecular FormulaC10H11ClO
Molecular Weight182.65 g/mol
Exact Mass182.05
IUPAC Name1-chloro-3-[(E)-2-methoxyethenyl]-2-methylbenzene
SMILESCO/C=C/c1cccc(Cl)c1C
InChIInChI=1S/C10H11ClO/c1-8-9(6-7-12-2)4-3-5-10(8)11/h3-7H,1-2H3/b7-6+
InChIKeyANPKEQYABYMQCQ-VOTSOKGWSA-N
XLogP3.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.65
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-chloro-3-[(E)-2-methoxyethenyl]-2-methylbenzene?
The IUPAC name of 1-chloro-3-[(E)-2-methoxyethenyl]-2-methylbenzene (CID 167713006) is 1-chloro-3-[(E)-2-methoxyethenyl]-2-methylbenzene.
What is the SMILES notation for 1-chloro-3-[(E)-2-methoxyethenyl]-2-methylbenzene?
The canonical SMILES for 1-chloro-3-[(E)-2-methoxyethenyl]-2-methylbenzene is CO/C=C/c1cccc(Cl)c1C.
What is the InChIKey of 1-chloro-3-[(E)-2-methoxyethenyl]-2-methylbenzene?
The InChIKey is ANPKEQYABYMQCQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H11ClO/c1-8-9(6-7-12-2)4-3-5-10(8)11/h3-7H,1-2H3/b7-6+.
What are the key properties of 1-chloro-3-[(E)-2-methoxyethenyl]-2-methylbenzene?
1-chloro-3-[(E)-2-methoxyethenyl]-2-methylbenzene has a molecular weight of 182.65 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(E)-2-methoxyethenyl]-2-methylbenzene is sourced from PubChem (CID 167713006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).