N-[(5-bromofuran-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine

C12H9BrN2O5 — CID 43686260

IUPACN-[(5-bromofuran-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine
SMILESO=[N+]([O-])c1cc2c(cc1NCc1ccc(Br)o1)OCO2
InChIInChI=1S/C12H9BrN2O5/c13-12-2-1-7(20-12)5-14-8-3-10-11(19-6-18-10)4-9(8)15(16)17/h1-4,14H,5-6H2
InChIKeyWLBLVMBTAOMHQV-UHFFFAOYSA-N
MW341.12 g/mol
LogP3.29
Rot. Bonds4

About N-[(5-bromofuran-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine

N-[(5-bromofuran-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine (PubChem CID 43686260) has the molecular formula C12H9BrN2O5 and a molecular weight of 341.12 g/mol. Its IUPAC name is N-[(5-bromofuran-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[(5-bromofuran-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine
PubChem CID43686260
Molecular FormulaC12H9BrN2O5
Molecular Weight341.12 g/mol
Exact Mass339.97
IUPAC NameN-[(5-bromofuran-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine
SMILESO=[N+]([O-])c1cc2c(cc1NCc1ccc(Br)o1)OCO2
InChIInChI=1S/C12H9BrN2O5/c13-12-2-1-7(20-12)5-14-8-3-10-11(19-6-18-10)4-9(8)15(16)17/h1-4,14H,5-6H2
InChIKeyWLBLVMBTAOMHQV-UHFFFAOYSA-N
XLogP3.29
TPSA86.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.12
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

N-[(4-bromophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine
CID 43686252
4-bromo-N-[(5-bromofuran-2-yl)methyl]-2-nitroaniline
CID 43746586
N-[(5-bromofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757461
N-[(2-aminophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine
CID 66386271
N-[(4,5-dibromothiophen-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine
CID 102832279
3-bromo-N-[(5-bromofuran-2-yl)methyl]-4-nitroaniline
CID 82864724
6-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-5-amine
CID 62387210
N-(2,2-dimethoxyethyl)-6-nitro-1,3-benzodioxol-5-amine
CID 63697755
1-(1,3-benzodioxol-5-yl)-N-[(5-bromofuran-2-yl)methyl]methanamine
CID 28649829
N-[(4,5-dibromofuran-2-yl)methyl]-4,5-dimethyl-2-nitroaniline
CID 63477611
5-[(5-bromo-4-fluoro-2-nitroanilino)methyl]furan-2-carboxylic acid
CID 116736666
2-(ethylamino)-2-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)propanamide
CID 62832710

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromofuran-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine?
The IUPAC name of N-[(5-bromofuran-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine (CID 43686260) is N-[(5-bromofuran-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[(5-bromofuran-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[(5-bromofuran-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine is O=[N+]([O-])c1cc2c(cc1NCc1ccc(Br)o1)OCO2.
What is the InChIKey of N-[(5-bromofuran-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine?
The InChIKey is WLBLVMBTAOMHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O5/c13-12-2-1-7(20-12)5-14-8-3-10-11(19-6-18-10)4-9(8)15(16)17/h1-4,14H,5-6H2.
What are the key properties of N-[(5-bromofuran-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine?
N-[(5-bromofuran-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine has a molecular weight of 341.12 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromofuran-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43686260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).