ethyl 4-[4-(4-chlorophenyl)-5-oxotetrazol-1-yl]but-2-enoate

C13H13ClN4O3 — CID 1214932

IUPACethyl 4-[4-(4-chlorophenyl)-5-oxotetrazol-1-yl]but-2-enoate
SMILESCCOC(=O)C=CCn1nnn(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C13H13ClN4O3/c1-2-21-12(19)4-3-9-17-13(20)18(16-15-17)11-7-5-10(14)6-8-11/h3-8H,2,9H2,1H3
InChIKeyYEJQBAPAXPNXTK-UHFFFAOYSA-N
MW308.73 g/mol
LogP1.20
Rot. Bonds5

About ethyl 4-[4-(4-chlorophenyl)-5-oxotetrazol-1-yl]but-2-enoate

ethyl 4-[4-(4-chlorophenyl)-5-oxotetrazol-1-yl]but-2-enoate (PubChem CID 1214932) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is ethyl 4-[4-(4-chlorophenyl)-5-oxotetrazol-1-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl 4-[4-(4-chlorophenyl)-5-oxotetrazol-1-yl]but-2-enoate
PubChem CID1214932
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Nameethyl 4-[4-(4-chlorophenyl)-5-oxotetrazol-1-yl]but-2-enoate
SMILESCCOC(=O)C=CCn1nnn(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C13H13ClN4O3/c1-2-21-12(19)4-3-9-17-13(20)18(16-15-17)11-7-5-10(14)6-8-11/h3-8H,2,9H2,1H3
InChIKeyYEJQBAPAXPNXTK-UHFFFAOYSA-N
XLogP1.20
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-[4-(4-chlorophenyl)-5-oxotetrazol-1-yl]but-2-enoate?
The IUPAC name of ethyl 4-[4-(4-chlorophenyl)-5-oxotetrazol-1-yl]but-2-enoate (CID 1214932) is ethyl 4-[4-(4-chlorophenyl)-5-oxotetrazol-1-yl]but-2-enoate.
What is the SMILES notation for ethyl 4-[4-(4-chlorophenyl)-5-oxotetrazol-1-yl]but-2-enoate?
The canonical SMILES for ethyl 4-[4-(4-chlorophenyl)-5-oxotetrazol-1-yl]but-2-enoate is CCOC(=O)C=CCn1nnn(-c2ccc(Cl)cc2)c1=O.
What is the InChIKey of ethyl 4-[4-(4-chlorophenyl)-5-oxotetrazol-1-yl]but-2-enoate?
The InChIKey is YEJQBAPAXPNXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-2-21-12(19)4-3-9-17-13(20)18(16-15-17)11-7-5-10(14)6-8-11/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 4-[4-(4-chlorophenyl)-5-oxotetrazol-1-yl]but-2-enoate?
ethyl 4-[4-(4-chlorophenyl)-5-oxotetrazol-1-yl]but-2-enoate has a molecular weight of 308.73 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-chlorophenyl)-5-oxotetrazol-1-yl]but-2-enoate is sourced from PubChem (CID 1214932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).