[(3Z)-3-(chloromethylidene)-1-benzoxepin-7-yl]methanol

C12H11ClO2 — CID 11470105

IUPAC[(3Z)-3-(chloromethylidene)-1-benzoxepin-7-yl]methanol
SMILESOCc1ccc2c(c1)C=C/C(=C/Cl)CO2
InChIInChI=1S/C12H11ClO2/c13-6-10-1-3-11-5-9(7-14)2-4-12(11)15-8-10/h1-6,14H,7-8H2/b10-6-
InChIKeyVKTZUNYCRLMMMT-POHAHGRESA-N
MW222.67 g/mol
LogP2.71
Rot. Bonds1

About [(3Z)-3-(chloromethylidene)-1-benzoxepin-7-yl]methanol

[(3Z)-3-(chloromethylidene)-1-benzoxepin-7-yl]methanol (PubChem CID 11470105) has the molecular formula C12H11ClO2 and a molecular weight of 222.67 g/mol. Its IUPAC name is [(3Z)-3-(chloromethylidene)-1-benzoxepin-7-yl]methanol.

Molecular Properties

Compound Name[(3Z)-3-(chloromethylidene)-1-benzoxepin-7-yl]methanol
PubChem CID11470105
Molecular FormulaC12H11ClO2
Molecular Weight222.67 g/mol
Exact Mass222.04
IUPAC Name[(3Z)-3-(chloromethylidene)-1-benzoxepin-7-yl]methanol
SMILESOCc1ccc2c(c1)C=C/C(=C/Cl)CO2
InChIInChI=1S/C12H11ClO2/c13-6-10-1-3-11-5-9(7-14)2-4-12(11)15-8-10/h1-6,14H,7-8H2/b10-6-
InChIKeyVKTZUNYCRLMMMT-POHAHGRESA-N
XLogP2.71
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3Z)-3-(chloromethylidene)-1-benzoxepin-7-yl]methanol?
The IUPAC name of [(3Z)-3-(chloromethylidene)-1-benzoxepin-7-yl]methanol (CID 11470105) is [(3Z)-3-(chloromethylidene)-1-benzoxepin-7-yl]methanol.
What is the SMILES notation for [(3Z)-3-(chloromethylidene)-1-benzoxepin-7-yl]methanol?
The canonical SMILES for [(3Z)-3-(chloromethylidene)-1-benzoxepin-7-yl]methanol is OCc1ccc2c(c1)C=C/C(=C/Cl)CO2.
What is the InChIKey of [(3Z)-3-(chloromethylidene)-1-benzoxepin-7-yl]methanol?
The InChIKey is VKTZUNYCRLMMMT-POHAHGRESA-N. The full InChI is InChI=1S/C12H11ClO2/c13-6-10-1-3-11-5-9(7-14)2-4-12(11)15-8-10/h1-6,14H,7-8H2/b10-6-.
What are the key properties of [(3Z)-3-(chloromethylidene)-1-benzoxepin-7-yl]methanol?
[(3Z)-3-(chloromethylidene)-1-benzoxepin-7-yl]methanol has a molecular weight of 222.67 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-3-(chloromethylidene)-1-benzoxepin-7-yl]methanol is sourced from PubChem (CID 11470105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).