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

C16H14N6O4 — CID 3411812

IUPAC2-(benzotriazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
SMILESCC(C(=O)NN=Cc1cc([N+](=O)[O-])ccc1O)n1nnc2ccccc21
InChIInChI=1S/C16H14N6O4/c1-10(21-14-5-3-2-4-13(14)18-20-21)16(24)19-17-9-11-8-12(22(25)26)6-7-15(11)23/h2-10,23H,1H3,(H,19,24)
InChIKeySKAARJGMQKABFC-UHFFFAOYSA-N
MW354.33 g/mol
LogP1.76
Rot. Bonds5

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

2-(benzotriazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide (PubChem CID 3411812) has the molecular formula C16H14N6O4 and a molecular weight of 354.33 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
PubChem CID3411812
Molecular FormulaC16H14N6O4
Molecular Weight354.33 g/mol
Exact Mass354.11
IUPAC Name2-(benzotriazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
SMILESCC(C(=O)NN=Cc1cc([N+](=O)[O-])ccc1O)n1nnc2ccccc21
InChIInChI=1S/C16H14N6O4/c1-10(21-14-5-3-2-4-13(14)18-20-21)16(24)19-17-9-11-8-12(22(25)26)6-7-15(11)23/h2-10,23H,1H3,(H,19,24)
InChIKeySKAARJGMQKABFC-UHFFFAOYSA-N
XLogP1.76
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 51.76
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-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide (CID 3411812) is 2-(benzotriazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide is CC(C(=O)NN=Cc1cc([N+](=O)[O-])ccc1O)n1nnc2ccccc21.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide?
The InChIKey is SKAARJGMQKABFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O4/c1-10(21-14-5-3-2-4-13(14)18-20-21)16(24)19-17-9-11-8-12(22(25)26)6-7-15(11)23/h2-10,23H,1H3,(H,19,24).
What are the key properties of 2-(benzotriazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide?
2-(benzotriazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide has a molecular weight of 354.33 g/mol, XLogP of 1.76, 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-[(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide is sourced from PubChem (CID 3411812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).