2-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile

C12H11N5O2S — CID 82813994

IUPAC2-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile
SMILESCc1csc(C(C)Nc2nccc(C#N)c2[N+](=O)[O-])n1
InChIInChI=1S/C12H11N5O2S/c1-7-6-20-12(15-7)8(2)16-11-10(17(18)19)9(5-13)3-4-14-11/h3-4,6,8H,1-2H3,(H,14,16)
InChIKeyHRIITOXRUYQWDW-UHFFFAOYSA-N
MW289.32 g/mol
LogP2.80
Rot. Bonds4

About 2-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile

2-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile (PubChem CID 82813994) has the molecular formula C12H11N5O2S and a molecular weight of 289.32 g/mol. Its IUPAC name is 2-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile
PubChem CID82813994
Molecular FormulaC12H11N5O2S
Molecular Weight289.32 g/mol
Exact Mass289.06
IUPAC Name2-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile
SMILESCc1csc(C(C)Nc2nccc(C#N)c2[N+](=O)[O-])n1
InChIInChI=1S/C12H11N5O2S/c1-7-6-20-12(15-7)8(2)16-11-10(17(18)19)9(5-13)3-4-14-11/h3-4,6,8H,1-2H3,(H,14,16)
InChIKeyHRIITOXRUYQWDW-UHFFFAOYSA-N
XLogP2.80
TPSA104.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile (CID 82813994) is 2-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile is Cc1csc(C(C)Nc2nccc(C#N)c2[N+](=O)[O-])n1.
What is the InChIKey of 2-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile?
The InChIKey is HRIITOXRUYQWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2S/c1-7-6-20-12(15-7)8(2)16-11-10(17(18)19)9(5-13)3-4-14-11/h3-4,6,8H,1-2H3,(H,14,16).
What are the key properties of 2-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile?
2-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile has a molecular weight of 289.32 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 82813994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).