3-iodo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide

C15H10IN3O5 — CID 6868984

IUPAC3-iodo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccc(I)c1
InChIInChI=1S/C15H10IN3O5/c16-11-3-1-2-9(4-11)15(20)18-17-7-10-5-13-14(24-8-23-13)6-12(10)19(21)22/h1-7H,8H2,(H,18,20)/b17-7+
InChIKeyIJJXXOLSNRXGFH-REZTVBANSA-N
MW439.17 g/mol
LogP2.69
Rot. Bonds4

About 3-iodo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide

3-iodo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide (PubChem CID 6868984) has the molecular formula C15H10IN3O5 and a molecular weight of 439.17 g/mol. Its IUPAC name is 3-iodo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-iodo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
PubChem CID6868984
Molecular FormulaC15H10IN3O5
Molecular Weight439.17 g/mol
Exact Mass438.97
IUPAC Name3-iodo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccc(I)c1
InChIInChI=1S/C15H10IN3O5/c16-11-3-1-2-9(4-11)15(20)18-17-7-10-5-13-14(24-8-23-13)6-12(10)19(21)22/h1-7H,8H2,(H,18,20)/b17-7+
InChIKeyIJJXXOLSNRXGFH-REZTVBANSA-N
XLogP2.69
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.17
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

3-iodo-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
CID 5332346
3,4-dichloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6140040
2-hydroxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 5404661
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-propan-2-ylbenzamide
CID 4626627
N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-iodobenzamide
CID 4042622
N-[(E)-(2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6907887
N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide
CID 4151242
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
3,4,5-trimethoxy-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 2592613
2-hydroxy-5-nitro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 126052078
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 3-iodo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The IUPAC name of 3-iodo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide (CID 6868984) is 3-iodo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide.
What is the SMILES notation for 3-iodo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The canonical SMILES for 3-iodo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide is O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccc(I)c1.
What is the InChIKey of 3-iodo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The InChIKey is IJJXXOLSNRXGFH-REZTVBANSA-N. The full InChI is InChI=1S/C15H10IN3O5/c16-11-3-1-2-9(4-11)15(20)18-17-7-10-5-13-14(24-8-23-13)6-12(10)19(21)22/h1-7H,8H2,(H,18,20)/b17-7+.
What are the key properties of 3-iodo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
3-iodo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide has a molecular weight of 439.17 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide is sourced from PubChem (CID 6868984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).