2-(1,4-dithian-2-ylmethylamino)-3-nitropyridine-4-carbonitrile

C11H12N4O2S2 — CID 115697143

IUPAC2-(1,4-dithian-2-ylmethylamino)-3-nitropyridine-4-carbonitrile
SMILESN#Cc1ccnc(NCC2CSCCS2)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O2S2/c12-5-8-1-2-13-11(10(8)15(16)17)14-6-9-7-18-3-4-19-9/h1-2,9H,3-4,6-7H2,(H,13,14)
InChIKeyWAMBLRXSXPZUOL-UHFFFAOYSA-N
MW296.38 g/mol
LogP2.12
Rot. Bonds4

About 2-(1,4-dithian-2-ylmethylamino)-3-nitropyridine-4-carbonitrile

2-(1,4-dithian-2-ylmethylamino)-3-nitropyridine-4-carbonitrile (PubChem CID 115697143) has the molecular formula C11H12N4O2S2 and a molecular weight of 296.38 g/mol. Its IUPAC name is 2-(1,4-dithian-2-ylmethylamino)-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(1,4-dithian-2-ylmethylamino)-3-nitropyridine-4-carbonitrile
PubChem CID115697143
Molecular FormulaC11H12N4O2S2
Molecular Weight296.38 g/mol
Exact Mass296.04
IUPAC Name2-(1,4-dithian-2-ylmethylamino)-3-nitropyridine-4-carbonitrile
SMILESN#Cc1ccnc(NCC2CSCCS2)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O2S2/c12-5-8-1-2-13-11(10(8)15(16)17)14-6-9-7-18-3-4-19-9/h1-2,9H,3-4,6-7H2,(H,13,14)
InChIKeyWAMBLRXSXPZUOL-UHFFFAOYSA-N
XLogP2.12
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 52.12
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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Related Compounds

2-(cyclopropylmethylamino)-3-nitropyridine-4-carbonitrile
CID 80718010
4-N-(1,4-dithian-2-ylmethyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 115689500
3-nitro-2-(thiolan-3-ylamino)pyridine-4-carbonitrile
CID 103764758
N-(1,4-dithian-2-ylmethyl)-5-nitroquinolin-6-amine
CID 115685346
2-(2-bicyclo[2.2.1]heptanylmethylamino)-3-nitropyridine-4-carbonitrile
CID 80712422
N-(1,4-dithian-2-ylmethyl)-5-nitropyridin-2-amine
CID 113253344
2-[(1-aminocyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile
CID 103354068
2-[(1-ethylcyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile
CID 103764880
2-[2-(1-methylpiperidin-4-yl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 115697038
3-nitro-2-(1,2,3,4-tetrahydroquinolin-2-ylmethylamino)pyridine-4-carbonitrile
CID 75380583
2-(cyclobutylamino)-3-nitropyridine-4-carbonitrile
CID 80712109
2-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitropyridine-4-carbonitrile
CID 102914019

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dithian-2-ylmethylamino)-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-(1,4-dithian-2-ylmethylamino)-3-nitropyridine-4-carbonitrile (CID 115697143) is 2-(1,4-dithian-2-ylmethylamino)-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-(1,4-dithian-2-ylmethylamino)-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-(1,4-dithian-2-ylmethylamino)-3-nitropyridine-4-carbonitrile is N#Cc1ccnc(NCC2CSCCS2)c1[N+](=O)[O-].
What is the InChIKey of 2-(1,4-dithian-2-ylmethylamino)-3-nitropyridine-4-carbonitrile?
The InChIKey is WAMBLRXSXPZUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S2/c12-5-8-1-2-13-11(10(8)15(16)17)14-6-9-7-18-3-4-19-9/h1-2,9H,3-4,6-7H2,(H,13,14).
What are the key properties of 2-(1,4-dithian-2-ylmethylamino)-3-nitropyridine-4-carbonitrile?
2-(1,4-dithian-2-ylmethylamino)-3-nitropyridine-4-carbonitrile has a molecular weight of 296.38 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dithian-2-ylmethylamino)-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 115697143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).