2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide

C16H14N6O5 — CID 135411295

IUPAC2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)Cn2nnc3ccccc32)c1O
InChIInChI=1S/C16H14N6O5/c1-27-14-7-11(22(25)26)6-10(16(14)24)8-17-19-15(23)9-21-13-5-3-2-4-12(13)18-20-21/h2-8,24H,9H2,1H3,(H,19,23)/b17-8+
InChIKeyWKVBKZJULQVMOG-CAOOACKPSA-N
MW370.33 g/mol
LogP1.20
Rot. Bonds6

About 2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide

2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 135411295) has the molecular formula C16H14N6O5 and a molecular weight of 370.33 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
PubChem CID135411295
Molecular FormulaC16H14N6O5
Molecular Weight370.33 g/mol
Exact Mass370.10
IUPAC Name2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)Cn2nnc3ccccc32)c1O
InChIInChI=1S/C16H14N6O5/c1-27-14-7-11(22(25)26)6-10(16(14)24)8-17-19-15(23)9-21-13-5-3-2-4-12(13)18-20-21/h2-8,24H,9H2,1H3,(H,19,23)/b17-8+
InChIKeyWKVBKZJULQVMOG-CAOOACKPSA-N
XLogP1.20
TPSA144.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(1H-1,2,3-Benzotriazol-1-YL)-N'-(4-HO-3-methoxybenzylidene)propanohydrazide
CID 135517146
2-(3,5-dimethyl-1H-pyrazol-1-yl)-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]acetohydrazide
CID 135650785
N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-(5-methyl-1H-pyrazol-1-yl)acetohydrazide
CID 135650781
(E)-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N'-(4-hydroxy-3-methoxybenzylidene)acetohydrazide
CID 135439748
2-(1H-1,2,3-benzotriazol-1-yl)-N'-[(1Z)-(3-ethoxy-4-hydroxyphenyl)methylene]acetohydrazide
CID 135439777
2-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135455138
2-(1H-1,2,3-benzotriazol-1-yl)-N'-(4-hydroxy-3-methoxybenzylidene)propanohydrazide
CID 135490328
2-(1H-benzotriazol-1-yl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]acetohydrazide
CID 135479267
2-(benzotriazol-1-yl)-N'-[(Z)-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]propanehydrazide
CID 135489078
2-(benzotriazol-1-yl)-N-[(Z)-[2-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]acetamide
CID 8976006
N-[(1Z)-2-(2-hydroxy-3-methoxyphenyl)-1-azavinyl]-2-benzotriazolylacetamide
CID 760640
2-(1H-1,2,3-Benzotriazol-1-YL)-N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylidene]acetohydrazide
CID 760645

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide (CID 135411295) is 2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide is COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)Cn2nnc3ccccc32)c1O.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The InChIKey is WKVBKZJULQVMOG-CAOOACKPSA-N. The full InChI is InChI=1S/C16H14N6O5/c1-27-14-7-11(22(25)26)6-10(16(14)24)8-17-19-15(23)9-21-13-5-3-2-4-12(13)18-20-21/h2-8,24H,9H2,1H3,(H,19,23)/b17-8+.
What are the key properties of 2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 370.33 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 135411295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).