methyl (E)-3-(5-phenyltetrazol-2-yl)prop-2-enoate

C11H10N4O2 — CID 13432282

IUPACmethyl (E)-3-(5-phenyltetrazol-2-yl)prop-2-enoate
SMILESCOC(=O)/C=C/n1nnc(-c2ccccc2)n1
InChIInChI=1S/C11H10N4O2/c1-17-10(16)7-8-15-13-11(12-14-15)9-5-3-2-4-6-9/h2-8H,1H3/b8-7+
InChIKeyNLCSLNJFPXBMMN-BQYQJAHWSA-N
MW230.23 g/mol
LogP0.98
Rot. Bonds3

About methyl (E)-3-(5-phenyltetrazol-2-yl)prop-2-enoate

methyl (E)-3-(5-phenyltetrazol-2-yl)prop-2-enoate (PubChem CID 13432282) has the molecular formula C11H10N4O2 and a molecular weight of 230.23 g/mol. Its IUPAC name is methyl (E)-3-(5-phenyltetrazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(5-phenyltetrazol-2-yl)prop-2-enoate
PubChem CID13432282
Molecular FormulaC11H10N4O2
Molecular Weight230.23 g/mol
Exact Mass230.08
IUPAC Namemethyl (E)-3-(5-phenyltetrazol-2-yl)prop-2-enoate
SMILESCOC(=O)/C=C/n1nnc(-c2ccccc2)n1
InChIInChI=1S/C11H10N4O2/c1-17-10(16)7-8-15-13-11(12-14-15)9-5-3-2-4-6-9/h2-8H,1H3/b8-7+
InChIKeyNLCSLNJFPXBMMN-BQYQJAHWSA-N
XLogP0.98
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 50.98
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-(5-phenyltetrazol-2-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(5-phenyltetrazol-2-yl)prop-2-enoate (CID 13432282) is methyl (E)-3-(5-phenyltetrazol-2-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(5-phenyltetrazol-2-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(5-phenyltetrazol-2-yl)prop-2-enoate is COC(=O)/C=C/n1nnc(-c2ccccc2)n1.
What is the InChIKey of methyl (E)-3-(5-phenyltetrazol-2-yl)prop-2-enoate?
The InChIKey is NLCSLNJFPXBMMN-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H10N4O2/c1-17-10(16)7-8-15-13-11(12-14-15)9-5-3-2-4-6-9/h2-8H,1H3/b8-7+.
What are the key properties of methyl (E)-3-(5-phenyltetrazol-2-yl)prop-2-enoate?
methyl (E)-3-(5-phenyltetrazol-2-yl)prop-2-enoate has a molecular weight of 230.23 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(5-phenyltetrazol-2-yl)prop-2-enoate is sourced from PubChem (CID 13432282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).