ethyl (E)-3-[5-(4-chlorophenyl)tetrazol-2-yl]prop-2-enoate

C12H11ClN4O2 — CID 44589653

IUPACethyl (E)-3-[5-(4-chlorophenyl)tetrazol-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/n1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H11ClN4O2/c1-2-19-11(18)7-8-17-15-12(14-16-17)9-3-5-10(13)6-4-9/h3-8H,2H2,1H3/b8-7+
InChIKeyGIQOOHCTIKXQDS-BQYQJAHWSA-N
MW278.70 g/mol
LogP2.03
Rot. Bonds4

About ethyl (E)-3-[5-(4-chlorophenyl)tetrazol-2-yl]prop-2-enoate

ethyl (E)-3-[5-(4-chlorophenyl)tetrazol-2-yl]prop-2-enoate (PubChem CID 44589653) has the molecular formula C12H11ClN4O2 and a molecular weight of 278.70 g/mol. Its IUPAC name is ethyl (E)-3-[5-(4-chlorophenyl)tetrazol-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-(4-chlorophenyl)tetrazol-2-yl]prop-2-enoate
PubChem CID44589653
Molecular FormulaC12H11ClN4O2
Molecular Weight278.70 g/mol
Exact Mass278.06
IUPAC Nameethyl (E)-3-[5-(4-chlorophenyl)tetrazol-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/n1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H11ClN4O2/c1-2-19-11(18)7-8-17-15-12(14-16-17)9-3-5-10(13)6-4-9/h3-8H,2H2,1H3/b8-7+
InChIKeyGIQOOHCTIKXQDS-BQYQJAHWSA-N
XLogP2.03
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 52.03
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 ethyl (E)-3-[5-(4-chlorophenyl)tetrazol-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-(4-chlorophenyl)tetrazol-2-yl]prop-2-enoate (CID 44589653) is ethyl (E)-3-[5-(4-chlorophenyl)tetrazol-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-(4-chlorophenyl)tetrazol-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-(4-chlorophenyl)tetrazol-2-yl]prop-2-enoate is CCOC(=O)/C=C/n1nnc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of ethyl (E)-3-[5-(4-chlorophenyl)tetrazol-2-yl]prop-2-enoate?
The InChIKey is GIQOOHCTIKXQDS-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H11ClN4O2/c1-2-19-11(18)7-8-17-15-12(14-16-17)9-3-5-10(13)6-4-9/h3-8H,2H2,1H3/b8-7+.
What are the key properties of ethyl (E)-3-[5-(4-chlorophenyl)tetrazol-2-yl]prop-2-enoate?
ethyl (E)-3-[5-(4-chlorophenyl)tetrazol-2-yl]prop-2-enoate has a molecular weight of 278.70 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-(4-chlorophenyl)tetrazol-2-yl]prop-2-enoate is sourced from PubChem (CID 44589653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).