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

C12H12ClN5O2 — CID 44589604

IUPACethyl (E)-3-[5-(2-amino-5-chlorophenyl)tetrazol-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/n1nnc(-c2cc(Cl)ccc2N)n1
InChIInChI=1S/C12H12ClN5O2/c1-2-20-11(19)5-6-18-16-12(15-17-18)9-7-8(13)3-4-10(9)14/h3-7H,2,14H2,1H3/b6-5+
InChIKeySQLRCSGWOASZGL-AATRIKPKSA-N
MW293.71 g/mol
LogP1.61
Rot. Bonds4

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

ethyl (E)-3-[5-(2-amino-5-chlorophenyl)tetrazol-2-yl]prop-2-enoate (PubChem CID 44589604) has the molecular formula C12H12ClN5O2 and a molecular weight of 293.71 g/mol. Its IUPAC name is ethyl (E)-3-[5-(2-amino-5-chlorophenyl)tetrazol-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-(2-amino-5-chlorophenyl)tetrazol-2-yl]prop-2-enoate
PubChem CID44589604
Molecular FormulaC12H12ClN5O2
Molecular Weight293.71 g/mol
Exact Mass293.07
IUPAC Nameethyl (E)-3-[5-(2-amino-5-chlorophenyl)tetrazol-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/n1nnc(-c2cc(Cl)ccc2N)n1
InChIInChI=1S/C12H12ClN5O2/c1-2-20-11(19)5-6-18-16-12(15-17-18)9-7-8(13)3-4-10(9)14/h3-7H,2,14H2,1H3/b6-5+
InChIKeySQLRCSGWOASZGL-AATRIKPKSA-N
XLogP1.61
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-(2-amino-5-chlorophenyl)tetrazol-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-(2-amino-5-chlorophenyl)tetrazol-2-yl]prop-2-enoate (CID 44589604) is ethyl (E)-3-[5-(2-amino-5-chlorophenyl)tetrazol-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-(2-amino-5-chlorophenyl)tetrazol-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-(2-amino-5-chlorophenyl)tetrazol-2-yl]prop-2-enoate is CCOC(=O)/C=C/n1nnc(-c2cc(Cl)ccc2N)n1.
What is the InChIKey of ethyl (E)-3-[5-(2-amino-5-chlorophenyl)tetrazol-2-yl]prop-2-enoate?
The InChIKey is SQLRCSGWOASZGL-AATRIKPKSA-N. The full InChI is InChI=1S/C12H12ClN5O2/c1-2-20-11(19)5-6-18-16-12(15-17-18)9-7-8(13)3-4-10(9)14/h3-7H,2,14H2,1H3/b6-5+.
What are the key properties of ethyl (E)-3-[5-(2-amino-5-chlorophenyl)tetrazol-2-yl]prop-2-enoate?
ethyl (E)-3-[5-(2-amino-5-chlorophenyl)tetrazol-2-yl]prop-2-enoate has a molecular weight of 293.71 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-(2-amino-5-chlorophenyl)tetrazol-2-yl]prop-2-enoate is sourced from PubChem (CID 44589604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).