(Z)-1-(4-bromophenyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]methanimine

C16H13BrN2O5 — CID 7702215

IUPAC(Z)-1-(4-bromophenyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]methanimine
SMILESO=[N+]([O-])c1cc2c(c(CO/N=C\c3ccc(Br)cc3)c1)OCOC2
InChIInChI=1S/C16H13BrN2O5/c17-14-3-1-11(2-4-14)7-18-24-9-13-6-15(19(20)21)5-12-8-22-10-23-16(12)13/h1-7H,8-10H2/b18-7-
InChIKeyMBEAGHAIFXMCCF-WSVATBPTSA-N
MW393.19 g/mol
LogP3.77
Rot. Bonds5

About (Z)-1-(4-bromophenyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]methanimine

(Z)-1-(4-bromophenyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]methanimine (PubChem CID 7702215) has the molecular formula C16H13BrN2O5 and a molecular weight of 393.19 g/mol. Its IUPAC name is (Z)-1-(4-bromophenyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]methanimine.

Molecular Properties

Compound Name(Z)-1-(4-bromophenyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]methanimine
PubChem CID7702215
Molecular FormulaC16H13BrN2O5
Molecular Weight393.19 g/mol
Exact Mass392.00
IUPAC Name(Z)-1-(4-bromophenyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]methanimine
SMILESO=[N+]([O-])c1cc2c(c(CO/N=C\c3ccc(Br)cc3)c1)OCOC2
InChIInChI=1S/C16H13BrN2O5/c17-14-3-1-11(2-4-14)7-18-24-9-13-6-15(19(20)21)5-12-8-22-10-23-16(12)13/h1-7H,8-10H2/b18-7-
InChIKeyMBEAGHAIFXMCCF-WSVATBPTSA-N
XLogP3.77
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.19
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

8-[(5-bromo-2-chlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 112828386
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(3-bromophenyl)prop-2-enoate
CID 4617812
4-chloro-N'-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzenecarboximidamide
CID 75672141
4-chloro-N'-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzenecarboximidamide
CID 51547504
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3264717
8-[(4-fluorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 7894305
8-[(2,5-dichlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 2407612
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-1-(6-nitro-4H-1,3-benzodioxin-8-yl)methanamine
CID 26511537
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 2613465
cis-(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8019718
8-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-6-nitro-4H-1,3-benzodioxine
CID 7706279
8-[(5-methyl-2-nitrophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 41459080

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-bromophenyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]methanimine?
The IUPAC name of (Z)-1-(4-bromophenyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]methanimine (CID 7702215) is (Z)-1-(4-bromophenyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]methanimine.
What is the SMILES notation for (Z)-1-(4-bromophenyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]methanimine?
The canonical SMILES for (Z)-1-(4-bromophenyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]methanimine is O=[N+]([O-])c1cc2c(c(CO/N=C\c3ccc(Br)cc3)c1)OCOC2.
What is the InChIKey of (Z)-1-(4-bromophenyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]methanimine?
The InChIKey is MBEAGHAIFXMCCF-WSVATBPTSA-N. The full InChI is InChI=1S/C16H13BrN2O5/c17-14-3-1-11(2-4-14)7-18-24-9-13-6-15(19(20)21)5-12-8-22-10-23-16(12)13/h1-7H,8-10H2/b18-7-.
What are the key properties of (Z)-1-(4-bromophenyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]methanimine?
(Z)-1-(4-bromophenyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]methanimine has a molecular weight of 393.19 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-bromophenyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]methanimine is sourced from PubChem (CID 7702215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).