3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide

C16H14N6O4 — CID 135899806

IUPAC3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
SMILESO=C(CCn1nnc2ccccc21)N/N=C\c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C16H14N6O4/c23-15-6-5-12(22(25)26)9-11(15)10-17-19-16(24)7-8-21-14-4-2-1-3-13(14)18-20-21/h1-6,9-10,23H,7-8H2,(H,19,24)/b17-10-
InChIKeyKJKJXPMZUTXMIT-YVLHZVERSA-N
MW354.33 g/mol
LogP1.59
Rot. Bonds6

About 3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide

3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide (PubChem CID 135899806) has the molecular formula C16H14N6O4 and a molecular weight of 354.33 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
PubChem CID135899806
Molecular FormulaC16H14N6O4
Molecular Weight354.33 g/mol
Exact Mass354.11
IUPAC Name3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
SMILESO=C(CCn1nnc2ccccc21)N/N=C\c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C16H14N6O4/c23-15-6-5-12(22(25)26)9-11(15)10-17-19-16(24)7-8-21-14-4-2-1-3-13(14)18-20-21/h1-6,9-10,23H,7-8H2,(H,19,24)/b17-10-
InChIKeyKJKJXPMZUTXMIT-YVLHZVERSA-N
XLogP1.59
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-(3,5-Dimethyl-1H-pyrazol-1-YL)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]acetohydrazide
CID 135521475
2-(2H-1,2,3-benzotriazol-2-yl)-N'-{2-hydroxy-5-nitrobenzylidene}acetohydrazide
CID 135512384
N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]-2-(3-methyl-1H-pyrazol-1-yl)acetohydrazide
CID 135517126
3-(1H-1,2,3-Benzotriazol-1-YL)-N'-(3-hydroxybenzylidene)propanohydrazide
CID 6867815
3-(1H-1,2,3-Benzotriazol-1-YL)N'-(1-(2-hydroxyphenyl)ethylidene)propanohydrazide
CID 135641993
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-(5-nitroindazol-1-yl)acetamide
CID 135908154
3-(1H-1,2,3-Benzotriazol-1-YL)N'-(1-(3-hydroxyphenyl)ethylidene)propanohydrazide
CID 9615775
3-(1H-1,2,3-Benzotriazol-1-YL)-N'-(4-hydroxybenzylidene)propanohydrazide
CID 135554399
3-(1H-1,2,3-Benzotriazol-1-YL)N'-(1-(4-hydroxyphenyl)ethylidene)propanohydrazide
CID 135641992
2-(1H-Benzotriazol-1-yl)-N'-(2-hydroxybenzylidene)acetohydrazide
CID 135479269
(E)-N'-(3-allyl-2-hydroxybenzylidene)-2-(1H-benzo[d][1,2,3]triazol-1-yl)acetohydrazide
CID 135679115
2-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 136662905

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide?
The IUPAC name of 3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide (CID 135899806) is 3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide is O=C(CCn1nnc2ccccc21)N/N=C\c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide?
The InChIKey is KJKJXPMZUTXMIT-YVLHZVERSA-N. The full InChI is InChI=1S/C16H14N6O4/c23-15-6-5-12(22(25)26)9-11(15)10-17-19-16(24)7-8-21-14-4-2-1-3-13(14)18-20-21/h1-6,9-10,23H,7-8H2,(H,19,24)/b17-10-.
What are the key properties of 3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide?
3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide has a molecular weight of 354.33 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide is sourced from PubChem (CID 135899806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).