1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-nitrobenzene-1,2-diamine

C12H12BrN3O2S — CID 106037277

IUPAC1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-nitrobenzene-1,2-diamine
SMILESNc1cc([N+](=O)[O-])ccc1NCCc1ccc(Br)s1
InChIInChI=1S/C12H12BrN3O2S/c13-12-4-2-9(19-12)5-6-15-11-3-1-8(16(17)18)7-10(11)14/h1-4,7,15H,5-6,14H2
InChIKeyIYADZWQGUSXLDZ-UHFFFAOYSA-N
MW342.22 g/mol
LogP3.66
Rot. Bonds5

About 1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-nitrobenzene-1,2-diamine

1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-nitrobenzene-1,2-diamine (PubChem CID 106037277) has the molecular formula C12H12BrN3O2S and a molecular weight of 342.22 g/mol. Its IUPAC name is 1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-nitrobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-nitrobenzene-1,2-diamine
PubChem CID106037277
Molecular FormulaC12H12BrN3O2S
Molecular Weight342.22 g/mol
Exact Mass340.98
IUPAC Name1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-nitrobenzene-1,2-diamine
SMILESNc1cc([N+](=O)[O-])ccc1NCCc1ccc(Br)s1
InChIInChI=1S/C12H12BrN3O2S/c13-12-4-2-9(19-12)5-6-15-11-3-1-8(16(17)18)7-10(11)14/h1-4,7,15H,5-6,14H2
InChIKeyIYADZWQGUSXLDZ-UHFFFAOYSA-N
XLogP3.66
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-nitrobenzamide
CID 104877746
1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzene-1,2-diamine
CID 106037358
3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]-N-methylbenzenesulfonamide
CID 106037282
2-bromo-N-[(5-bromothiophen-2-yl)methyl]-4-nitroaniline
CID 43742297
1-N-[2-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,2-diamine
CID 62507280
1-N-butyl-4-nitrobenzene-1,2-diamine
CID 15327518
4-bromo-2-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluorobenzene-1,2-diamine
CID 106037471
N-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-4-nitropyridin-2-amine
CID 114139533
4-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid
CID 174287450
1-N-[2-(3-methylphenyl)ethyl]-4-nitrobenzene-1,2-diamine
CID 62506976
2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile
CID 106037302
1-N-(4-methylpentyl)-4-nitrobenzene-1,2-diamine
CID 63003028

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-nitrobenzene-1,2-diamine?
The IUPAC name of 1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-nitrobenzene-1,2-diamine (CID 106037277) is 1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-nitrobenzene-1,2-diamine.
What is the SMILES notation for 1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-nitrobenzene-1,2-diamine?
The canonical SMILES for 1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-nitrobenzene-1,2-diamine is Nc1cc([N+](=O)[O-])ccc1NCCc1ccc(Br)s1.
What is the InChIKey of 1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-nitrobenzene-1,2-diamine?
The InChIKey is IYADZWQGUSXLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2S/c13-12-4-2-9(19-12)5-6-15-11-3-1-8(16(17)18)7-10(11)14/h1-4,7,15H,5-6,14H2.
What are the key properties of 1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-nitrobenzene-1,2-diamine?
1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-nitrobenzene-1,2-diamine has a molecular weight of 342.22 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-nitrobenzene-1,2-diamine is sourced from PubChem (CID 106037277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).