methyl (E)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)prop-2-enoate

C12H15N3O2 — CID 142408070

IUPACmethyl (E)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1C)NNN2C
InChIInChI=1S/C12H15N3O2/c1-8-9(5-7-11(16)17-3)4-6-10-12(8)13-14-15(10)2/h4-7,13-14H,1-3H3/b7-5+
InChIKeyYLOVNQGPHNASEL-FNORWQNLSA-N
MW233.27 g/mol
LogP1.46
Rot. Bonds2

About methyl (E)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)prop-2-enoate

methyl (E)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)prop-2-enoate (PubChem CID 142408070) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl (E)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)prop-2-enoate
PubChem CID142408070
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Namemethyl (E)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1C)NNN2C
InChIInChI=1S/C12H15N3O2/c1-8-9(5-7-11(16)17-3)4-6-10-12(8)13-14-15(10)2/h4-7,13-14H,1-3H3/b7-5+
InChIKeyYLOVNQGPHNASEL-FNORWQNLSA-N
XLogP1.46
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (E)-3-(1,2,4-trimethyl-3H-benzotriazol-5-yl)prop-2-enoate
CID 166852339
3-(3-methoxy-3-oxoprop-1-enyl)-2-methylbenzoic acid
CID 169479186
methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421
methyl (E)-3-(2-methyl-3-nitrophenyl)prop-2-enoate
CID 58288194
methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate
CID 122514319
methyl (E)-3-(4-bromo-2-methoxy-3-methylphenyl)prop-2-enoate
CID 145178464
methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 11240788
methyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate
CID 119094981
methyl (E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoate
CID 42638371
methyl 3-(2-methoxy-4-methylphenyl)prop-2-enoate
CID 74833578
methyl 3-(2-piperidin-1-ylphenyl)prop-2-enoate
CID 169479575
methyl (E)-3-[4-amino-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 20667123

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)prop-2-enoate (CID 142408070) is methyl (E)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)prop-2-enoate is COC(=O)/C=C/c1ccc2c(c1C)NNN2C.
What is the InChIKey of methyl (E)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)prop-2-enoate?
The InChIKey is YLOVNQGPHNASEL-FNORWQNLSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-8-9(5-7-11(16)17-3)4-6-10-12(8)13-14-15(10)2/h4-7,13-14H,1-3H3/b7-5+.
What are the key properties of methyl (E)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)prop-2-enoate?
methyl (E)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)prop-2-enoate has a molecular weight of 233.27 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)prop-2-enoate is sourced from PubChem (CID 142408070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).