N-[(4,5-dibromothiophen-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine

C12H8Br2N2O4S — CID 102832279

IUPACN-[(4,5-dibromothiophen-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine
SMILESO=[N+]([O-])c1cc2c(cc1NCc1cc(Br)c(Br)s1)OCO2
InChIInChI=1S/C12H8Br2N2O4S/c13-7-1-6(21-12(7)14)4-15-8-2-10-11(20-5-19-10)3-9(8)16(17)18/h1-3,15H,4-5H2
InChIKeyCNNOTDVIFOKOMN-UHFFFAOYSA-N
MW436.08 g/mol
LogP4.52
Rot. Bonds4

About N-[(4,5-dibromothiophen-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine

N-[(4,5-dibromothiophen-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine (PubChem CID 102832279) has the molecular formula C12H8Br2N2O4S and a molecular weight of 436.08 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine
PubChem CID102832279
Molecular FormulaC12H8Br2N2O4S
Molecular Weight436.08 g/mol
Exact Mass433.86
IUPAC NameN-[(4,5-dibromothiophen-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine
SMILESO=[N+]([O-])c1cc2c(cc1NCc1cc(Br)c(Br)s1)OCO2
InChIInChI=1S/C12H8Br2N2O4S/c13-7-1-6(21-12(7)14)4-15-8-2-10-11(20-5-19-10)3-9(8)16(17)18/h1-3,15H,4-5H2
InChIKeyCNNOTDVIFOKOMN-UHFFFAOYSA-N
XLogP4.52
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.08
LogP ≤ 54.52
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-[(4,5-dibromothiophen-2-yl)methylamino]-3-nitrophenol
CID 102834080
N-[(5-bromofuran-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine
CID 43686260
N-[(2-aminophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine
CID 66386271
N-(2,2-dimethoxyethyl)-6-nitro-1,3-benzodioxol-5-amine
CID 63697755
6-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-5-amine
CID 62387210
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine
CID 102832259
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-chloro-2-nitroaniline
CID 102832265
N-[1-(3-bromothiophen-2-yl)ethyl]-6-nitro-1,3-benzodioxol-5-amine
CID 43781654
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-nitroaniline
CID 102832918
N-[(4,5-dibromothiophen-2-yl)methyl]-2-ethylaniline
CID 102830609
4-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-nitroaniline
CID 66111835

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine (CID 102832279) is N-[(4,5-dibromothiophen-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine is O=[N+]([O-])c1cc2c(cc1NCc1cc(Br)c(Br)s1)OCO2.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine?
The InChIKey is CNNOTDVIFOKOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2N2O4S/c13-7-1-6(21-12(7)14)4-15-8-2-10-11(20-5-19-10)3-9(8)16(17)18/h1-3,15H,4-5H2.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine?
N-[(4,5-dibromothiophen-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine has a molecular weight of 436.08 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine is sourced from PubChem (CID 102832279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).