2-hydroxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide

C15H11N3O6 — CID 5404661

IUPAC2-hydroxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
SMILESO=C(N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccccc1O
InChIInChI=1S/C15H11N3O6/c19-12-4-2-1-3-10(12)15(20)17-16-7-9-5-13-14(24-8-23-13)6-11(9)18(21)22/h1-7,19H,8H2,(H,17,20)/b16-7-
InChIKeyZYMHRVOFMZQALO-APSNUPSMSA-N
MW329.27 g/mol
LogP1.79
Rot. Bonds4

About 2-hydroxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide

2-hydroxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide (PubChem CID 5404661) has the molecular formula C15H11N3O6 and a molecular weight of 329.27 g/mol. Its IUPAC name is 2-hydroxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
PubChem CID5404661
Molecular FormulaC15H11N3O6
Molecular Weight329.27 g/mol
Exact Mass329.06
IUPAC Name2-hydroxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
SMILESO=C(N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccccc1O
InChIInChI=1S/C15H11N3O6/c19-12-4-2-1-3-10(12)15(20)17-16-7-9-5-13-14(24-8-23-13)6-11(9)18(21)22/h1-7,19H,8H2,(H,17,20)/b16-7-
InChIKeyZYMHRVOFMZQALO-APSNUPSMSA-N
XLogP1.79
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

2-hydroxy-5-nitro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 126052078
2-methoxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6042961
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide
CID 872003
1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]indole-3-carboxamide
CID 4507616
3-iodo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6868984
2-hydroxy-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]benzamide
CID 7373636
3,4-dichloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6140040
N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide
CID 4151242
1-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-phenylthiourea
CID 6175262
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-nitrobenzamide
CID 693965
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-propan-2-ylbenzamide
CID 4626627
N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5404816

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The IUPAC name of 2-hydroxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide (CID 5404661) is 2-hydroxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide.
What is the SMILES notation for 2-hydroxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The canonical SMILES for 2-hydroxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide is O=C(N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccccc1O.
What is the InChIKey of 2-hydroxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The InChIKey is ZYMHRVOFMZQALO-APSNUPSMSA-N. The full InChI is InChI=1S/C15H11N3O6/c19-12-4-2-1-3-10(12)15(20)17-16-7-9-5-13-14(24-8-23-13)6-11(9)18(21)22/h1-7,19H,8H2,(H,17,20)/b16-7-.
What are the key properties of 2-hydroxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
2-hydroxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide has a molecular weight of 329.27 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide is sourced from PubChem (CID 5404661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).