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

C13H13ClN4O2 — CID 86291636

IUPACethyl 2-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]prop-2-enoate
SMILESC=C(Cn1nnc(-c2cccc(Cl)c2)n1)C(=O)OCC
InChIInChI=1S/C13H13ClN4O2/c1-3-20-13(19)9(2)8-18-16-12(15-17-18)10-5-4-6-11(14)7-10/h4-7H,2-3,8H2,1H3
InChIKeyYKHPYBKYTCDXGQ-UHFFFAOYSA-N
MW292.73 g/mol
LogP2.11
Rot. Bonds5

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

ethyl 2-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]prop-2-enoate (PubChem CID 86291636) has the molecular formula C13H13ClN4O2 and a molecular weight of 292.73 g/mol. Its IUPAC name is ethyl 2-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]prop-2-enoate
PubChem CID86291636
Molecular FormulaC13H13ClN4O2
Molecular Weight292.73 g/mol
Exact Mass292.07
IUPAC Nameethyl 2-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]prop-2-enoate
SMILESC=C(Cn1nnc(-c2cccc(Cl)c2)n1)C(=O)OCC
InChIInChI=1S/C13H13ClN4O2/c1-3-20-13(19)9(2)8-18-16-12(15-17-18)10-5-4-6-11(14)7-10/h4-7H,2-3,8H2,1H3
InChIKeyYKHPYBKYTCDXGQ-UHFFFAOYSA-N
XLogP2.11
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 52.11
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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Related Compounds

CID 863228
CID 863228
CID 90673045
CID 90673045
CID 43365476
CID 43365476
CID 44589601
CID 44589601
CID 44589605
CID 44589605
CID 44589606
CID 44589606
CID 44589607
CID 44589607
CID 44589651
CID 44589651
CID 44589652
CID 44589652
CID 44589653
CID 44589653
CID 44589690
CID 44589690
CID 860845
CID 860845

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]prop-2-enoate (CID 86291636) is ethyl 2-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]prop-2-enoate is C=C(Cn1nnc(-c2cccc(Cl)c2)n1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]prop-2-enoate?
The InChIKey is YKHPYBKYTCDXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2/c1-3-20-13(19)9(2)8-18-16-12(15-17-18)10-5-4-6-11(14)7-10/h4-7H,2-3,8H2,1H3.
What are the key properties of ethyl 2-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]prop-2-enoate?
ethyl 2-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]prop-2-enoate has a molecular weight of 292.73 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]prop-2-enoate is sourced from PubChem (CID 86291636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).