6-[2-(5-bromothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile

C12H9BrN4O2S — CID 106049011

IUPAC6-[2-(5-bromothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cnc(NCCc2ccc(Br)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9BrN4O2S/c13-11-2-1-9(20-11)3-4-15-12-10(17(18)19)5-8(6-14)7-16-12/h1-2,5,7H,3-4H2,(H,15,16)
InChIKeyACFJDNDVIGXUJM-UHFFFAOYSA-N
MW353.20 g/mol
LogP3.34
Rot. Bonds5

About 6-[2-(5-bromothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile

6-[2-(5-bromothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile (PubChem CID 106049011) has the molecular formula C12H9BrN4O2S and a molecular weight of 353.20 g/mol. Its IUPAC name is 6-[2-(5-bromothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-(5-bromothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile
PubChem CID106049011
Molecular FormulaC12H9BrN4O2S
Molecular Weight353.20 g/mol
Exact Mass351.96
IUPAC Name6-[2-(5-bromothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cnc(NCCc2ccc(Br)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9BrN4O2S/c13-11-2-1-9(20-11)3-4-15-12-10(17(18)19)5-8(6-14)7-16-12/h1-2,5,7H,3-4H2,(H,15,16)
InChIKeyACFJDNDVIGXUJM-UHFFFAOYSA-N
XLogP3.34
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.20
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[2-(5-chlorothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 106048793
6-[(1-cyanocyclopropyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 170427998
5-nitro-6-(thian-4-ylmethylamino)pyridine-3-carbonitrile
CID 103472056
N-[2-(5-bromothiophen-2-yl)ethyl]-6-hydrazinyl-3-nitropyridin-2-amine
CID 114140159
6-[(5-cyano-3-nitro-2-pyridinyl)amino]-4-methylhexanoic acid
CID 103469962
6-[(5-bromo-2-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 103471400
N-[2-(5-bromothiophen-2-yl)ethyl]-5-nitro-1,3-thiazol-2-amine
CID 103095288
6-hydrazinyl-5-nitropyridine-3-carbonitrile
CID 103470111
6-(3-cyclopentylpropylamino)-5-nitropyridine-3-carbonitrile
CID 106013027
6-[2-(2-methylpropoxy)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103472107
6-(3-butoxypropylamino)-5-nitropyridine-3-carbonitrile
CID 103472042
5-nitro-6-(oxetan-2-ylmethylamino)pyridine-3-carbonitrile
CID 170428144

Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-bromothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile?
The IUPAC name of 6-[2-(5-bromothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile (CID 106049011) is 6-[2-(5-bromothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-(5-bromothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 6-[2-(5-bromothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile is N#Cc1cnc(NCCc2ccc(Br)s2)c([N+](=O)[O-])c1.
What is the InChIKey of 6-[2-(5-bromothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile?
The InChIKey is ACFJDNDVIGXUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O2S/c13-11-2-1-9(20-11)3-4-15-12-10(17(18)19)5-8(6-14)7-16-12/h1-2,5,7H,3-4H2,(H,15,16).
What are the key properties of 6-[2-(5-bromothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile?
6-[2-(5-bromothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile has a molecular weight of 353.20 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-bromothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 106049011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).