N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3-nitrophenyl)methanimine

C15H11BrN2O4 — CID 1420087

IUPACN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1cccc(/C=N/c2cc3c(cc2Br)OCCO3)c1
InChIInChI=1S/C15H11BrN2O4/c16-12-7-14-15(22-5-4-21-14)8-13(12)17-9-10-2-1-3-11(6-10)18(19)20/h1-3,6-9H,4-5H2/b17-9+
InChIKeyCTAWGNGDUJTOAT-RQZCQDPDSA-N
MW363.17 g/mol
LogP3.88
Rot. Bonds3

About N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3-nitrophenyl)methanimine

N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3-nitrophenyl)methanimine (PubChem CID 1420087) has the molecular formula C15H11BrN2O4 and a molecular weight of 363.17 g/mol. Its IUPAC name is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3-nitrophenyl)methanimine.

Molecular Properties

Compound NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3-nitrophenyl)methanimine
PubChem CID1420087
Molecular FormulaC15H11BrN2O4
Molecular Weight363.17 g/mol
Exact Mass361.99
IUPAC NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1cccc(/C=N/c2cc3c(cc2Br)OCCO3)c1
InChIInChI=1S/C15H11BrN2O4/c16-12-7-14-15(22-5-4-21-14)8-13(12)17-9-10-2-1-3-11(6-10)18(19)20/h1-3,6-9H,4-5H2/b17-9+
InChIKeyCTAWGNGDUJTOAT-RQZCQDPDSA-N
XLogP3.88
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.17
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3-nitrophenyl)methanimine?
The IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3-nitrophenyl)methanimine (CID 1420087) is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3-nitrophenyl)methanimine.
What is the SMILES notation for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3-nitrophenyl)methanimine?
The canonical SMILES for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3-nitrophenyl)methanimine is O=[N+]([O-])c1cccc(/C=N/c2cc3c(cc2Br)OCCO3)c1.
What is the InChIKey of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3-nitrophenyl)methanimine?
The InChIKey is CTAWGNGDUJTOAT-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H11BrN2O4/c16-12-7-14-15(22-5-4-21-14)8-13(12)17-9-10-2-1-3-11(6-10)18(19)20/h1-3,6-9H,4-5H2/b17-9+.
What are the key properties of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3-nitrophenyl)methanimine?
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3-nitrophenyl)methanimine has a molecular weight of 363.17 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3-nitrophenyl)methanimine is sourced from PubChem (CID 1420087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).