methyl 2-methyl-4-(5-phenyltetrazol-2-yl)but-2-enoate

C13H14N4O2 — CID 77075919

IUPACmethyl 2-methyl-4-(5-phenyltetrazol-2-yl)but-2-enoate
SMILESCOC(=O)C(C)=CCn1nnc(-c2ccccc2)n1
InChIInChI=1S/C13H14N4O2/c1-10(13(18)19-2)8-9-17-15-12(14-16-17)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChIKeyJFZUZIDLQXGJOZ-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.46
Rot. Bonds4

About methyl 2-methyl-4-(5-phenyltetrazol-2-yl)but-2-enoate

methyl 2-methyl-4-(5-phenyltetrazol-2-yl)but-2-enoate (PubChem CID 77075919) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is methyl 2-methyl-4-(5-phenyltetrazol-2-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(5-phenyltetrazol-2-yl)but-2-enoate
PubChem CID77075919
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Namemethyl 2-methyl-4-(5-phenyltetrazol-2-yl)but-2-enoate
SMILESCOC(=O)C(C)=CCn1nnc(-c2ccccc2)n1
InChIInChI=1S/C13H14N4O2/c1-10(13(18)19-2)8-9-17-15-12(14-16-17)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChIKeyJFZUZIDLQXGJOZ-UHFFFAOYSA-N
XLogP1.46
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.46
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

methyl 2-ethyl-4-(5-phenyltetrazol-2-yl)but-2-enoate
CID 77100727
2-ethyl-4-(5-phenyltetrazol-2-yl)but-2-enoic acid
CID 77100726
2-(5-phenyltetrazol-2-yl)acetic acid
CID 1086563
N-(2-methoxyethyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 3188669
methyl 6-[(5-phenyltetrazol-2-yl)methyl]pyridine-3-carboxylate
CID 162443610
methyl 2-[(5-phenyltetrazol-2-yl)methyl]furan-3-carboxylate
CID 134024131
N-(3,5-dimethoxyphenyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 16508187
N-(benzylideneamino)-2-(5-phenyltetrazol-2-yl)acetamide
CID 568805
methyl 3-(5-phenyltetrazol-2-yl)butanoate
CID 43536415
N-[(2R)-3-oxo-1-phenylbutan-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 7634196
N-(4-tert-butylphenyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 16508157
N-(4-phenoxyphenyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 7634205

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(5-phenyltetrazol-2-yl)but-2-enoate?
The IUPAC name of methyl 2-methyl-4-(5-phenyltetrazol-2-yl)but-2-enoate (CID 77075919) is methyl 2-methyl-4-(5-phenyltetrazol-2-yl)but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-(5-phenyltetrazol-2-yl)but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-(5-phenyltetrazol-2-yl)but-2-enoate is COC(=O)C(C)=CCn1nnc(-c2ccccc2)n1.
What is the InChIKey of methyl 2-methyl-4-(5-phenyltetrazol-2-yl)but-2-enoate?
The InChIKey is JFZUZIDLQXGJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-10(13(18)19-2)8-9-17-15-12(14-16-17)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3.
What are the key properties of methyl 2-methyl-4-(5-phenyltetrazol-2-yl)but-2-enoate?
methyl 2-methyl-4-(5-phenyltetrazol-2-yl)but-2-enoate has a molecular weight of 258.28 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(5-phenyltetrazol-2-yl)but-2-enoate is sourced from PubChem (CID 77075919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).