methyl (2E)-3-(benzotriazol-1-yl)-2-hydroxyiminobutanoate

C11H12N4O3 — CID 177399100

IUPACmethyl (2E)-3-(benzotriazol-1-yl)-2-hydroxyiminobutanoate
SMILESCOC(=O)/C(=N/O)C(C)n1nnc2ccccc21
InChIInChI=1S/C11H12N4O3/c1-7(10(13-17)11(16)18-2)15-9-6-4-3-5-8(9)12-14-15/h3-7,17H,1-2H3/b13-10+
InChIKeySYSUYPFSHRMPBB-JLHYYAGUSA-N
MW248.24 g/mol
LogP1.00
Rot. Bonds3

About methyl (2E)-3-(benzotriazol-1-yl)-2-hydroxyiminobutanoate

methyl (2E)-3-(benzotriazol-1-yl)-2-hydroxyiminobutanoate (PubChem CID 177399100) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is methyl (2E)-3-(benzotriazol-1-yl)-2-hydroxyiminobutanoate.

Molecular Properties

Compound Namemethyl (2E)-3-(benzotriazol-1-yl)-2-hydroxyiminobutanoate
PubChem CID177399100
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Namemethyl (2E)-3-(benzotriazol-1-yl)-2-hydroxyiminobutanoate
SMILESCOC(=O)/C(=N/O)C(C)n1nnc2ccccc21
InChIInChI=1S/C11H12N4O3/c1-7(10(13-17)11(16)18-2)15-9-6-4-3-5-8(9)12-14-15/h3-7,17H,1-2H3/b13-10+
InChIKeySYSUYPFSHRMPBB-JLHYYAGUSA-N
XLogP1.00
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(benzotriazol-1-yl)-N-[(4-methoxyphenyl)methylideneamino]propanamide
CID 5112556
(2R)-2-(benzotriazol-1-yl)-N-[(Z)-(2-methoxyphenyl)methylideneamino]propanamide
CID 5397344
N-[1-(benzotriazol-1-yl)ethyl]benzamide
CID 5121940
2-(benzotriazol-1-yl)-3-methylbutanamide
CID 46840686
2-(benzotriazol-1-yl)-N-[1-(4-bromophenyl)ethylideneamino]propanamide
CID 2882425
(2R)-2-(benzotriazol-1-yl)-N-[(Z)-(2-chlorophenyl)methylideneamino]propanamide
CID 5397371
methyl 2-[[(1R)-1-(benzotriazol-1-yl)-2,2,3,3,4,4,5,5-octafluoropentyl]amino]-2-oxoacetate
CID 98231114
(2S)-2-(benzotriazol-1-yl)-N-[(2-chlorophenyl)methylideneamino]propanamide
CID 721705
(2S)-2-(benzotriazol-1-yl)-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide
CID 5397368
2-(benzotriazol-1-yl)-3-methoxypropanehydrazide
CID 103229848
tert-butyl N-[1-(benzotriazol-1-yl)-2-methylpropyl]carbamate
CID 3694586
ethyl 2-(benzotriazol-1-yl)-2-ethoxyacetate
CID 3719273

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-3-(benzotriazol-1-yl)-2-hydroxyiminobutanoate?
The IUPAC name of methyl (2E)-3-(benzotriazol-1-yl)-2-hydroxyiminobutanoate (CID 177399100) is methyl (2E)-3-(benzotriazol-1-yl)-2-hydroxyiminobutanoate.
What is the SMILES notation for methyl (2E)-3-(benzotriazol-1-yl)-2-hydroxyiminobutanoate?
The canonical SMILES for methyl (2E)-3-(benzotriazol-1-yl)-2-hydroxyiminobutanoate is COC(=O)/C(=N/O)C(C)n1nnc2ccccc21.
What is the InChIKey of methyl (2E)-3-(benzotriazol-1-yl)-2-hydroxyiminobutanoate?
The InChIKey is SYSUYPFSHRMPBB-JLHYYAGUSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-7(10(13-17)11(16)18-2)15-9-6-4-3-5-8(9)12-14-15/h3-7,17H,1-2H3/b13-10+.
What are the key properties of methyl (2E)-3-(benzotriazol-1-yl)-2-hydroxyiminobutanoate?
methyl (2E)-3-(benzotriazol-1-yl)-2-hydroxyiminobutanoate has a molecular weight of 248.24 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-3-(benzotriazol-1-yl)-2-hydroxyiminobutanoate is sourced from PubChem (CID 177399100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).