6-[1-(5-chlorothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile

C12H9ClN4O2S — CID 103471427

IUPAC6-[1-(5-chlorothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile
SMILESCC(Nc1ncc(C#N)cc1[N+](=O)[O-])c1ccc(Cl)s1
InChIInChI=1S/C12H9ClN4O2S/c1-7(10-2-3-11(13)20-10)16-12-9(17(18)19)4-8(5-14)6-15-12/h2-4,6-7H,1H3,(H,15,16)
InChIKeyDSNALRMKSMVRAH-UHFFFAOYSA-N
MW308.75 g/mol
LogP3.75
Rot. Bonds4

About 6-[1-(5-chlorothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile

6-[1-(5-chlorothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile (PubChem CID 103471427) has the molecular formula C12H9ClN4O2S and a molecular weight of 308.75 g/mol. Its IUPAC name is 6-[1-(5-chlorothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-(5-chlorothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile
PubChem CID103471427
Molecular FormulaC12H9ClN4O2S
Molecular Weight308.75 g/mol
Exact Mass308.01
IUPAC Name6-[1-(5-chlorothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile
SMILESCC(Nc1ncc(C#N)cc1[N+](=O)[O-])c1ccc(Cl)s1
InChIInChI=1S/C12H9ClN4O2S/c1-7(10-2-3-11(13)20-10)16-12-9(17(18)19)4-8(5-14)6-15-12/h2-4,6-7H,1H3,(H,15,16)
InChIKeyDSNALRMKSMVRAH-UHFFFAOYSA-N
XLogP3.75
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.75
LogP ≤ 53.75
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-(3-fluorophenyl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103471472
5-amino-2-[1-(5-chlorothiophen-2-yl)ethylamino]pyridine-3-carbonitrile
CID 54954353
N-[1-(5-chlorothiophen-2-yl)ethyl]-5-methyl-4-nitropyridin-2-amine
CID 83267989
6-[1-(5-chlorothiophen-2-yl)ethylamino]pyridine-3-carbonitrile
CID 55025215
5-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitropyridin-2-amine
CID 66278508
2-N-[1-(5-chlorothiophen-2-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80804116
N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitroaniline
CID 55068011
6-hydrazinyl-5-nitropyridine-3-carbonitrile
CID 103470111
6-(1-methylsulfanylbutan-2-ylamino)-5-nitropyridine-3-carbonitrile
CID 103472069
6-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid
CID 81447678
3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-nitrobenzoic acid
CID 82768998

Frequently Asked Questions

What is the IUPAC name of 6-[1-(5-chlorothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile?
The IUPAC name of 6-[1-(5-chlorothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile (CID 103471427) is 6-[1-(5-chlorothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 6-[1-(5-chlorothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 6-[1-(5-chlorothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile is CC(Nc1ncc(C#N)cc1[N+](=O)[O-])c1ccc(Cl)s1.
What is the InChIKey of 6-[1-(5-chlorothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile?
The InChIKey is DSNALRMKSMVRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O2S/c1-7(10-2-3-11(13)20-10)16-12-9(17(18)19)4-8(5-14)6-15-12/h2-4,6-7H,1H3,(H,15,16).
What are the key properties of 6-[1-(5-chlorothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile?
6-[1-(5-chlorothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile has a molecular weight of 308.75 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(5-chlorothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 103471427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).