[(E)-3-phenylprop-2-enyl] 3-oxidobenzotriazol-3-ium-1-carboxylate

C16H13N3O3 — CID 14001786

IUPAC[(E)-3-phenylprop-2-enyl] 3-oxidobenzotriazol-3-ium-1-carboxylate
SMILESO=C(OC/C=C/c1ccccc1)n1n[n+]([O-])c2ccccc21
InChIInChI=1S/C16H13N3O3/c20-16(22-12-6-9-13-7-2-1-3-8-13)18-14-10-4-5-11-15(14)19(21)17-18/h1-11H,12H2/b9-6+
InChIKeySNFAQUDDKYWDPO-RMKNXTFCSA-N
MW295.30 g/mol
LogP2.37
Rot. Bonds3

About [(E)-3-phenylprop-2-enyl] 3-oxidobenzotriazol-3-ium-1-carboxylate

[(E)-3-phenylprop-2-enyl] 3-oxidobenzotriazol-3-ium-1-carboxylate (PubChem CID 14001786) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 3-oxidobenzotriazol-3-ium-1-carboxylate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] 3-oxidobenzotriazol-3-ium-1-carboxylate
PubChem CID14001786
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name[(E)-3-phenylprop-2-enyl] 3-oxidobenzotriazol-3-ium-1-carboxylate
SMILESO=C(OC/C=C/c1ccccc1)n1n[n+]([O-])c2ccccc21
InChIInChI=1S/C16H13N3O3/c20-16(22-12-6-9-13-7-2-1-3-8-13)18-14-10-4-5-11-15(14)19(21)17-18/h1-11H,12H2/b9-6+
InChIKeySNFAQUDDKYWDPO-RMKNXTFCSA-N
XLogP2.37
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate
CID 70543374
methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319
methane;3-phenylprop-2-enyl acetate
CID 161251880
[(E)-3-phenylprop-2-enyl] prop-2-enyl carbonate
CID 13272699
3-phenylprop-2-enyl 2,2,2-trichloroacetate
CID 73178101
3-phenylprop-2-enyl 2-(chloromethyl)prop-2-enoate
CID 57238060
[(E)-3-phenylprop-2-enyl] 2-methylbenzoate
CID 15365126
[(Z)-3-phenylprop-2-enyl] 4-hydroxybenzoate
CID 97380584
bis(3-phenylprop-2-enyl) 2-hydroxybutanedioate
CID 86005171
[(E)-3-phenylprop-2-enyl] (E)-but-2-enoate
CID 20693228
3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate
CID 89428693
5-oxo-5-[(E)-3-phenylprop-2-enoxy]pentanoate
CID 2304663

Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] 3-oxidobenzotriazol-3-ium-1-carboxylate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] 3-oxidobenzotriazol-3-ium-1-carboxylate (CID 14001786) is [(E)-3-phenylprop-2-enyl] 3-oxidobenzotriazol-3-ium-1-carboxylate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] 3-oxidobenzotriazol-3-ium-1-carboxylate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] 3-oxidobenzotriazol-3-ium-1-carboxylate is O=C(OC/C=C/c1ccccc1)n1n[n+]([O-])c2ccccc21.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] 3-oxidobenzotriazol-3-ium-1-carboxylate?
The InChIKey is SNFAQUDDKYWDPO-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H13N3O3/c20-16(22-12-6-9-13-7-2-1-3-8-13)18-14-10-4-5-11-15(14)19(21)17-18/h1-11H,12H2/b9-6+.
What are the key properties of [(E)-3-phenylprop-2-enyl] 3-oxidobenzotriazol-3-ium-1-carboxylate?
[(E)-3-phenylprop-2-enyl] 3-oxidobenzotriazol-3-ium-1-carboxylate has a molecular weight of 295.30 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] 3-oxidobenzotriazol-3-ium-1-carboxylate is sourced from PubChem (CID 14001786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).