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

C15H11ClN6O4 — CID 4022429

IUPAC2-(benzotriazol-2-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide
SMILESO=C(Cn1nc2ccccc2n1)NN=Cc1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C15H11ClN6O4/c16-10-5-9(15(24)13(6-10)22(25)26)7-17-18-14(23)8-21-19-11-3-1-2-4-12(11)20-21/h1-7,24H,8H2,(H,18,23)
InChIKeyNPBBUFXMZNTQLF-UHFFFAOYSA-N
MW374.74 g/mol
LogP1.85
Rot. Bonds5

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

2-(benzotriazol-2-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide (PubChem CID 4022429) has the molecular formula C15H11ClN6O4 and a molecular weight of 374.74 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide
PubChem CID4022429
Molecular FormulaC15H11ClN6O4
Molecular Weight374.74 g/mol
Exact Mass374.05
IUPAC Name2-(benzotriazol-2-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide
SMILESO=C(Cn1nc2ccccc2n1)NN=Cc1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C15H11ClN6O4/c16-10-5-9(15(24)13(6-10)22(25)26)7-17-18-14(23)8-21-19-11-3-1-2-4-12(11)20-21/h1-7,24H,8H2,(H,18,23)
InChIKeyNPBBUFXMZNTQLF-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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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(benzotriazol-2-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide (CID 4022429) is 2-(benzotriazol-2-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(benzotriazol-2-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(benzotriazol-2-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide is O=C(Cn1nc2ccccc2n1)NN=Cc1cc(Cl)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-(benzotriazol-2-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide?
The InChIKey is NPBBUFXMZNTQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN6O4/c16-10-5-9(15(24)13(6-10)22(25)26)7-17-18-14(23)8-21-19-11-3-1-2-4-12(11)20-21/h1-7,24H,8H2,(H,18,23).
What are the key properties of 2-(benzotriazol-2-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide?
2-(benzotriazol-2-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-2-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 4022429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).