1-(6-nitro-1,3-benzodioxol-5-yl)-N-[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methanimine

C21H13N5O6 — CID 3867858

IUPAC1-(6-nitro-1,3-benzodioxol-5-yl)-N-[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methanimine
SMILESO=[N+]([O-])c1cccc(-c2nc3ccccn3c2N=Cc2cc3c(cc2[N+](=O)[O-])OCO3)c1
InChIInChI=1S/C21H13N5O6/c27-25(28)15-5-3-4-13(8-15)20-21(24-7-2-1-6-19(24)23-20)22-11-14-9-17-18(32-12-31-17)10-16(14)26(29)30/h1-11H,12H2
InChIKeyFRVGCJJLEPIEOV-UHFFFAOYSA-N
MW431.36 g/mol
LogP4.30
Rot. Bonds5

About 1-(6-nitro-1,3-benzodioxol-5-yl)-N-[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methanimine

1-(6-nitro-1,3-benzodioxol-5-yl)-N-[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methanimine (PubChem CID 3867858) has the molecular formula C21H13N5O6 and a molecular weight of 431.36 g/mol. Its IUPAC name is 1-(6-nitro-1,3-benzodioxol-5-yl)-N-[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methanimine.

Molecular Properties

Compound Name1-(6-nitro-1,3-benzodioxol-5-yl)-N-[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methanimine
PubChem CID3867858
Molecular FormulaC21H13N5O6
Molecular Weight431.36 g/mol
Exact Mass431.09
IUPAC Name1-(6-nitro-1,3-benzodioxol-5-yl)-N-[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methanimine
SMILESO=[N+]([O-])c1cccc(-c2nc3ccccn3c2N=Cc2cc3c(cc2[N+](=O)[O-])OCO3)c1
InChIInChI=1S/C21H13N5O6/c27-25(28)15-5-3-4-13(8-15)20-21(24-7-2-1-6-19(24)23-20)22-11-14-9-17-18(32-12-31-17)10-16(14)26(29)30/h1-11H,12H2
InChIKeyFRVGCJJLEPIEOV-UHFFFAOYSA-N
XLogP4.30
TPSA134.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 54.30
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-(6-nitro-1,3-benzodioxol-5-yl)-N-[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methanimine?
The IUPAC name of 1-(6-nitro-1,3-benzodioxol-5-yl)-N-[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methanimine (CID 3867858) is 1-(6-nitro-1,3-benzodioxol-5-yl)-N-[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methanimine.
What is the SMILES notation for 1-(6-nitro-1,3-benzodioxol-5-yl)-N-[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methanimine?
The canonical SMILES for 1-(6-nitro-1,3-benzodioxol-5-yl)-N-[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methanimine is O=[N+]([O-])c1cccc(-c2nc3ccccn3c2N=Cc2cc3c(cc2[N+](=O)[O-])OCO3)c1.
What is the InChIKey of 1-(6-nitro-1,3-benzodioxol-5-yl)-N-[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methanimine?
The InChIKey is FRVGCJJLEPIEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N5O6/c27-25(28)15-5-3-4-13(8-15)20-21(24-7-2-1-6-19(24)23-20)22-11-14-9-17-18(32-12-31-17)10-16(14)26(29)30/h1-11H,12H2.
What are the key properties of 1-(6-nitro-1,3-benzodioxol-5-yl)-N-[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methanimine?
1-(6-nitro-1,3-benzodioxol-5-yl)-N-[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methanimine has a molecular weight of 431.36 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-nitro-1,3-benzodioxol-5-yl)-N-[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methanimine is sourced from PubChem (CID 3867858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).