methyl (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoate

C11H8ClFN4O2 — CID 163394556

IUPACmethyl (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1c(-n2cnnn2)ccc(Cl)c1F
InChIInChI=1S/C11H8ClFN4O2/c1-19-10(18)5-2-7-9(17-6-14-15-16-17)4-3-8(12)11(7)13/h2-6H,1H3/b5-2+
InChIKeyOCXDIDPOYOAWPE-GORDUTHDSA-N
MW282.66 g/mol
LogP1.64
Rot. Bonds3

About methyl (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoate

methyl (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoate (PubChem CID 163394556) has the molecular formula C11H8ClFN4O2 and a molecular weight of 282.66 g/mol. Its IUPAC name is methyl (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoate
PubChem CID163394556
Molecular FormulaC11H8ClFN4O2
Molecular Weight282.66 g/mol
Exact Mass282.03
IUPAC Namemethyl (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1c(-n2cnnn2)ccc(Cl)c1F
InChIInChI=1S/C11H8ClFN4O2/c1-19-10(18)5-2-7-9(17-6-14-15-16-17)4-3-8(12)11(7)13/h2-6H,1H3/b5-2+
InChIKeyOCXDIDPOYOAWPE-GORDUTHDSA-N
XLogP1.64
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.66
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoate (CID 163394556) is methyl (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoate is COC(=O)/C=C/c1c(-n2cnnn2)ccc(Cl)c1F.
What is the InChIKey of methyl (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoate?
The InChIKey is OCXDIDPOYOAWPE-GORDUTHDSA-N. The full InChI is InChI=1S/C11H8ClFN4O2/c1-19-10(18)5-2-7-9(17-6-14-15-16-17)4-3-8(12)11(7)13/h2-6H,1H3/b5-2+.
What are the key properties of methyl (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoate?
methyl (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoate has a molecular weight of 282.66 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 163394556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).