2-[(E)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate

C15H10ClN6O4- — CID 6896915

IUPAC2-[(E)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate
SMILESO=C(Cn1nnc2ccccc21)N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-]
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)/p-1/b17-7+
InChIKeyLCNKKXUEKNXYEI-REZTVBANSA-M
MW373.74 g/mol
LogP1.22
Rot. Bonds5

About 2-[(E)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate

2-[(E)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate (PubChem CID 6896915) has the molecular formula C15H10ClN6O4- and a molecular weight of 373.74 g/mol. Its IUPAC name is 2-[(E)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate.

Molecular Properties

Compound Name2-[(E)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate
PubChem CID6896915
Molecular FormulaC15H10ClN6O4-
Molecular Weight373.74 g/mol
Exact Mass373.05
IUPAC Name2-[(E)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate
SMILESO=C(Cn1nnc2ccccc21)N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-]
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)/p-1/b17-7+
InChIKeyLCNKKXUEKNXYEI-REZTVBANSA-M
XLogP1.22
TPSA138.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.74
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(E)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate?
The IUPAC name of 2-[(E)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate (CID 6896915) is 2-[(E)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate.
What is the SMILES notation for 2-[(E)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate?
The canonical SMILES for 2-[(E)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate is O=C(Cn1nnc2ccccc21)N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 2-[(E)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate?
The InChIKey is LCNKKXUEKNXYEI-REZTVBANSA-M. 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)/p-1/b17-7+.
What are the key properties of 2-[(E)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate?
2-[(E)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate has a molecular weight of 373.74 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate is sourced from PubChem (CID 6896915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).