ethyl 2-(benzotriazol-1-yl)cyclohex-3-ene-1-carboxylate

C15H17N3O2 — CID 3710525

IUPACethyl 2-(benzotriazol-1-yl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CCC=CC1n1nnc2ccccc21
InChIInChI=1S/C15H17N3O2/c1-2-20-15(19)11-7-3-5-9-13(11)18-14-10-6-4-8-12(14)16-17-18/h4-6,8-11,13H,2-3,7H2,1H3
InChIKeyQMLNAFVVEHKYLB-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.50
Rot. Bonds3

About ethyl 2-(benzotriazol-1-yl)cyclohex-3-ene-1-carboxylate

ethyl 2-(benzotriazol-1-yl)cyclohex-3-ene-1-carboxylate (PubChem CID 3710525) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is ethyl 2-(benzotriazol-1-yl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(benzotriazol-1-yl)cyclohex-3-ene-1-carboxylate
PubChem CID3710525
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Nameethyl 2-(benzotriazol-1-yl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CCC=CC1n1nnc2ccccc21
InChIInChI=1S/C15H17N3O2/c1-2-20-15(19)11-7-3-5-9-13(11)18-14-10-6-4-8-12(14)16-17-18/h4-6,8-11,13H,2-3,7H2,1H3
InChIKeyQMLNAFVVEHKYLB-UHFFFAOYSA-N
XLogP2.50
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-amino-4-(benzotriazol-1-yl)-3-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate
CID 3746019
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CID 71192391
diethyl 2-(benzotriazol-1-ylmethyl)propanedioate
CID 10039908
ethyl 6-carbamoylcyclohex-2-ene-1-carboxylate
CID 54124837
ethyl (1S,2S)-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate
CID 164669959
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CID 28661303
ethyl 2-(benzotriazol-1-yl)-2-ethoxyacetate
CID 3719273
ethyl 4-(benzotriazol-1-yloxy)butanoate
CID 86214359
ethyl 1-[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142199
diethyl cyclohept-4-ene-1,2-dicarboxylate
CID 66930380
ethyl 8-aminocyclooct-4-ene-1-carboxylate;hydrochloride
CID 172641060
[(2S)-2-(dibenzylamino)propyl] 4-(benzotriazol-1-yl)piperidine-1-carboxylate
CID 25192679

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzotriazol-1-yl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 2-(benzotriazol-1-yl)cyclohex-3-ene-1-carboxylate (CID 3710525) is ethyl 2-(benzotriazol-1-yl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 2-(benzotriazol-1-yl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 2-(benzotriazol-1-yl)cyclohex-3-ene-1-carboxylate is CCOC(=O)C1CCC=CC1n1nnc2ccccc21.
What is the InChIKey of ethyl 2-(benzotriazol-1-yl)cyclohex-3-ene-1-carboxylate?
The InChIKey is QMLNAFVVEHKYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-2-20-15(19)11-7-3-5-9-13(11)18-14-10-6-4-8-12(14)16-17-18/h4-6,8-11,13H,2-3,7H2,1H3.
What are the key properties of ethyl 2-(benzotriazol-1-yl)cyclohex-3-ene-1-carboxylate?
ethyl 2-(benzotriazol-1-yl)cyclohex-3-ene-1-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzotriazol-1-yl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 3710525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).