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

C15H11ClN6O4 — CID 3841668

IUPAC2-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide
SMILESO=C(Cn1nnc2ccccc21)NN=Cc1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C15H11ClN6O4/c16-10-5-9(15(24)13(6-10)22(25)26)7-17-19-14(23)8-21-12-4-2-1-3-11(12)18-20-21/h1-7,24H,8H2,(H,19,23)
InChIKeyLCNKKXUEKNXYEI-UHFFFAOYSA-N
MW374.74 g/mol
LogP1.85
Rot. Bonds5

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

2-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide (PubChem CID 3841668) has the molecular formula C15H11ClN6O4 and a molecular weight of 374.74 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide
PubChem CID3841668
Molecular FormulaC15H11ClN6O4
Molecular Weight374.74 g/mol
Exact Mass374.05
IUPAC Name2-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide
SMILESO=C(Cn1nnc2ccccc21)NN=Cc1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C15H11ClN6O4/c16-10-5-9(15(24)13(6-10)22(25)26)7-17-19-14(23)8-21-12-4-2-1-3-11(12)18-20-21/h1-7,24H,8H2,(H,19,23)
InChIKeyLCNKKXUEKNXYEI-UHFFFAOYSA-N
XLogP1.85
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.74
LogP ≤ 51.85
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-(2H-1,2,3-benzotriazol-2-yl)-N'-{5-chloro-2-hydroxy-3-nitrobenzylidene}acetohydrazide
CID 135489080
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-(1H-1,2,3-benzotriazol-1-yl)-N'-(5-chloro-2-hydroxy-3-nitrobenzylidene)acetohydrazide
CID 135411344
2-(benzotriazol-2-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide
CID 4022429
3-(1H-1,2,3-Benzotriazol-1-YL)-N'-[(E)-(5-chloro-2-hydroxyphenyl)methylidene]propanehydrazide
CID 135613958
2-(1H-1,2,3-Benzotriazol-1-YL)-N'-[(E)-(5-chloro-2-hydroxyphenyl)methylidene]acetohydrazide
CID 135683665
3-(1H-1,2,3-Benzotriazol-1-YL)-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylidene]propanehydrazide
CID 135899806
2-[(E)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate
CID 6896915
2-[[3-(Benzotriazol-1-yl)-2-oxopropyl]iminomethyl]-4-chloro-6-nitrophenolate
CID 148003752
1-(Benzotriazol-1-yl)-3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propan-2-one
CID 148003753
2-(benzotriazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
CID 3411812

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide (CID 3841668) is 2-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide is O=C(Cn1nnc2ccccc21)NN=Cc1cc(Cl)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide?
The InChIKey is LCNKKXUEKNXYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN6O4/c16-10-5-9(15(24)13(6-10)22(25)26)7-17-19-14(23)8-21-12-4-2-1-3-11(12)18-20-21/h1-7,24H,8H2,(H,19,23).
What are the key properties of 2-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide?
2-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide has a molecular weight of 374.74 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 3841668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).