N-(2-bromo-4-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine

C15H11BrN2O4 — CID 1079446

IUPACN-(2-bromo-4-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
SMILESCc1ccc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c(Br)c1
InChIInChI=1S/C15H11BrN2O4/c1-9-2-3-12(11(16)4-9)17-7-10-5-14-15(22-8-21-14)6-13(10)18(19)20/h2-7H,8H2,1H3/b17-7+
InChIKeyIUGTUBYMXNMICX-REZTVBANSA-N
MW363.17 g/mol
LogP4.15
Rot. Bonds3

About N-(2-bromo-4-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine

N-(2-bromo-4-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine (PubChem CID 1079446) has the molecular formula C15H11BrN2O4 and a molecular weight of 363.17 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
PubChem CID1079446
Molecular FormulaC15H11BrN2O4
Molecular Weight363.17 g/mol
Exact Mass361.99
IUPAC NameN-(2-bromo-4-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
SMILESCc1ccc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c(Br)c1
InChIInChI=1S/C15H11BrN2O4/c1-9-2-3-12(11(16)4-9)17-7-10-5-14-15(22-8-21-14)6-13(10)18(19)20/h2-7H,8H2,1H3/b17-7+
InChIKeyIUGTUBYMXNMICX-REZTVBANSA-N
XLogP4.15
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 ≤ 54.15
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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Related Compounds

1-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-bromo-4-methylphenyl)methanimine
CID 1377883
N-(4-bromophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 684291
N-(2-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 825715
4-tert-butyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol
CID 825693
N-(4-ethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 778938
1-hydroxy-2-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
CID 173057954
N-(2,4-dimethylphenyl)-1-(6-methoxy-1,3-benzodioxol-5-yl)methanimine
CID 126104574
5-[[bis(3-methylphenoxy)phosphorylhydrazinylidene]methyl]-6-nitro-1,3-benzodioxole
CID 3259012
6-bromo-1,3-benzodioxole-5-carbaldehyde;5-bromo-6-nitro-1,3-benzodioxole
CID 158841753
N-[2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenyl]-1-phenylmethanesulfonamide
CID 1085164
1-(6-ethoxy-1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)methanimine
CID 126106659
3-chloro-4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]aniline
CID 9069299

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The IUPAC name of N-(2-bromo-4-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine (CID 1079446) is N-(2-bromo-4-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine is Cc1ccc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The InChIKey is IUGTUBYMXNMICX-REZTVBANSA-N. The full InChI is InChI=1S/C15H11BrN2O4/c1-9-2-3-12(11(16)4-9)17-7-10-5-14-15(22-8-21-14)6-13(10)18(19)20/h2-7H,8H2,1H3/b17-7+.
What are the key properties of N-(2-bromo-4-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
N-(2-bromo-4-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine has a molecular weight of 363.17 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine is sourced from PubChem (CID 1079446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).