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

C15H10N4O8 — CID 126052078

IUPAC2-hydroxy-5-nitro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
SMILESO=C(N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C15H10N4O8/c20-12-2-1-9(18(22)23)4-10(12)15(21)17-16-6-8-3-13-14(27-7-26-13)5-11(8)19(24)25/h1-6,20H,7H2,(H,17,21)/b16-6-
InChIKeyGYQGKRFWKFWXMG-SOFYXZRVSA-N
MW374.27 g/mol
LogP1.70
Rot. Bonds5

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

2-hydroxy-5-nitro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide (PubChem CID 126052078) has the molecular formula C15H10N4O8 and a molecular weight of 374.27 g/mol. Its IUPAC name is 2-hydroxy-5-nitro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-hydroxy-5-nitro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
PubChem CID126052078
Molecular FormulaC15H10N4O8
Molecular Weight374.27 g/mol
Exact Mass374.05
IUPAC Name2-hydroxy-5-nitro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
SMILESO=C(N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C15H10N4O8/c20-12-2-1-9(18(22)23)4-10(12)15(21)17-16-6-8-3-13-14(27-7-26-13)5-11(8)19(24)25/h1-6,20H,7H2,(H,17,21)/b16-6-
InChIKeyGYQGKRFWKFWXMG-SOFYXZRVSA-N
XLogP1.70
TPSA166.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.27
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 5404661
2-hydroxy-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-5-nitrobenzamide
CID 3358963
2-methoxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6042961
3-iodo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6868984
3,4-dichloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6140040
N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 19165657
N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide
CID 4151242
N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5404816
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-propan-2-ylbenzamide
CID 4626627
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
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 136664184

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-nitro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The IUPAC name of 2-hydroxy-5-nitro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide (CID 126052078) is 2-hydroxy-5-nitro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide.
What is the SMILES notation for 2-hydroxy-5-nitro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The canonical SMILES for 2-hydroxy-5-nitro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide is O=C(N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2)c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-hydroxy-5-nitro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The InChIKey is GYQGKRFWKFWXMG-SOFYXZRVSA-N. The full InChI is InChI=1S/C15H10N4O8/c20-12-2-1-9(18(22)23)4-10(12)15(21)17-16-6-8-3-13-14(27-7-26-13)5-11(8)19(24)25/h1-6,20H,7H2,(H,17,21)/b16-6-.
What are the key properties of 2-hydroxy-5-nitro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
2-hydroxy-5-nitro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide has a molecular weight of 374.27 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-nitro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide is sourced from PubChem (CID 126052078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).