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

C13H11BrN2O4S — CID 43781654

IUPACN-[1-(3-bromothiophen-2-yl)ethyl]-6-nitro-1,3-benzodioxol-5-amine
SMILESCC(Nc1cc2c(cc1[N+](=O)[O-])OCO2)c1sccc1Br
InChIInChI=1S/C13H11BrN2O4S/c1-7(13-8(14)2-3-21-13)15-9-4-11-12(20-6-19-11)5-10(9)16(17)18/h2-5,7,15H,6H2,1H3
InChIKeyONKDDNZWOMQADM-UHFFFAOYSA-N
MW371.21 g/mol
LogP4.32
Rot. Bonds4

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

N-[1-(3-bromothiophen-2-yl)ethyl]-6-nitro-1,3-benzodioxol-5-amine (PubChem CID 43781654) has the molecular formula C13H11BrN2O4S and a molecular weight of 371.21 g/mol. Its IUPAC name is N-[1-(3-bromothiophen-2-yl)ethyl]-6-nitro-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[1-(3-bromothiophen-2-yl)ethyl]-6-nitro-1,3-benzodioxol-5-amine
PubChem CID43781654
Molecular FormulaC13H11BrN2O4S
Molecular Weight371.21 g/mol
Exact Mass369.96
IUPAC NameN-[1-(3-bromothiophen-2-yl)ethyl]-6-nitro-1,3-benzodioxol-5-amine
SMILESCC(Nc1cc2c(cc1[N+](=O)[O-])OCO2)c1sccc1Br
InChIInChI=1S/C13H11BrN2O4S/c1-7(13-8(14)2-3-21-13)15-9-4-11-12(20-6-19-11)5-10(9)16(17)18/h2-5,7,15H,6H2,1H3
InChIKeyONKDDNZWOMQADM-UHFFFAOYSA-N
XLogP4.32
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 54.32
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

6-nitro-N-(1-phenylethyl)-1,3-benzodioxol-5-amine
CID 43233000
2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)amino]butan-2-ol
CID 65337759
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-bromothiophen-2-yl)ethanamine
CID 43767444
4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2,5-difluoroaniline
CID 107609332
4-bromo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline
CID 43791229
3-bromo-4-[1-(3-bromothiophen-2-yl)ethylamino]benzenesulfonamide
CID 43790989
N-[(4,5-dibromothiophen-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine
CID 102832279
N-[(4-bromophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine
CID 43686252
4-bromo-5-fluoro-2-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 66111833
4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2-methylaniline
CID 43758862
N-(2,2-dimethoxyethyl)-6-nitro-1,3-benzodioxol-5-amine
CID 63697755
N-[1-(3-bromothiophen-2-yl)ethyl]-4-(difluoromethylsulfonyl)aniline
CID 43781120

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromothiophen-2-yl)ethyl]-6-nitro-1,3-benzodioxol-5-amine?
The IUPAC name of N-[1-(3-bromothiophen-2-yl)ethyl]-6-nitro-1,3-benzodioxol-5-amine (CID 43781654) is N-[1-(3-bromothiophen-2-yl)ethyl]-6-nitro-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[1-(3-bromothiophen-2-yl)ethyl]-6-nitro-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[1-(3-bromothiophen-2-yl)ethyl]-6-nitro-1,3-benzodioxol-5-amine is CC(Nc1cc2c(cc1[N+](=O)[O-])OCO2)c1sccc1Br.
What is the InChIKey of N-[1-(3-bromothiophen-2-yl)ethyl]-6-nitro-1,3-benzodioxol-5-amine?
The InChIKey is ONKDDNZWOMQADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4S/c1-7(13-8(14)2-3-21-13)15-9-4-11-12(20-6-19-11)5-10(9)16(17)18/h2-5,7,15H,6H2,1H3.
What are the key properties of N-[1-(3-bromothiophen-2-yl)ethyl]-6-nitro-1,3-benzodioxol-5-amine?
N-[1-(3-bromothiophen-2-yl)ethyl]-6-nitro-1,3-benzodioxol-5-amine has a molecular weight of 371.21 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromothiophen-2-yl)ethyl]-6-nitro-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43781654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).