2-[(2,5-dimethylpyrrol-1-yl)amino]-3-nitropyridine-4-carbonitrile

C12H11N5O2 — CID 82814093

IUPAC2-[(2,5-dimethylpyrrol-1-yl)amino]-3-nitropyridine-4-carbonitrile
SMILESCc1ccc(C)n1Nc1nccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C12H11N5O2/c1-8-3-4-9(2)16(8)15-12-11(17(18)19)10(7-13)5-6-14-12/h3-6H,1-2H3,(H,14,15)
InChIKeyWLXZSJRHSIZZJA-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.16
Rot. Bonds3

About 2-[(2,5-dimethylpyrrol-1-yl)amino]-3-nitropyridine-4-carbonitrile

2-[(2,5-dimethylpyrrol-1-yl)amino]-3-nitropyridine-4-carbonitrile (PubChem CID 82814093) has the molecular formula C12H11N5O2 and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-[(2,5-dimethylpyrrol-1-yl)amino]-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(2,5-dimethylpyrrol-1-yl)amino]-3-nitropyridine-4-carbonitrile
PubChem CID82814093
Molecular FormulaC12H11N5O2
Molecular Weight257.25 g/mol
Exact Mass257.09
IUPAC Name2-[(2,5-dimethylpyrrol-1-yl)amino]-3-nitropyridine-4-carbonitrile
SMILESCc1ccc(C)n1Nc1nccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C12H11N5O2/c1-8-3-4-9(2)16(8)15-12-11(17(18)19)10(7-13)5-6-14-12/h3-6H,1-2H3,(H,14,15)
InChIKeyWLXZSJRHSIZZJA-UHFFFAOYSA-N
XLogP2.16
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.16
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

3-nitro-2-(pyrrol-1-ylamino)pyridine-4-carbonitrile
CID 82813995
2-[(2,6-dimethylpiperidin-1-yl)amino]-3-nitropyridine-4-carbonitrile
CID 83025967
2-[2-(2-methylphenyl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 80711333
2-(cyclobutylamino)-3-nitropyridine-4-carbonitrile
CID 80712109
2-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitropyridine-4-carbonitrile
CID 102914019
2-(1-hydroxypropan-2-ylamino)-3-nitropyridine-4-carbonitrile
CID 82813436
2-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-methylpropanamide
CID 82813128
2-[(2-methoxy-2-methylpropyl)amino]-3-nitropyridine-4-carbonitrile
CID 113257425
2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-nitropyridine-4-carbonitrile
CID 80719137
2-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 75426709
2-[(2-aminocyclopropyl)amino]-3-nitropyridine-4-carbonitrile
CID 82812926
2-(cyclopropylmethylamino)-3-nitropyridine-4-carbonitrile
CID 80718010

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylpyrrol-1-yl)amino]-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-[(2,5-dimethylpyrrol-1-yl)amino]-3-nitropyridine-4-carbonitrile (CID 82814093) is 2-[(2,5-dimethylpyrrol-1-yl)amino]-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-[(2,5-dimethylpyrrol-1-yl)amino]-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-[(2,5-dimethylpyrrol-1-yl)amino]-3-nitropyridine-4-carbonitrile is Cc1ccc(C)n1Nc1nccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 2-[(2,5-dimethylpyrrol-1-yl)amino]-3-nitropyridine-4-carbonitrile?
The InChIKey is WLXZSJRHSIZZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2/c1-8-3-4-9(2)16(8)15-12-11(17(18)19)10(7-13)5-6-14-12/h3-6H,1-2H3,(H,14,15).
What are the key properties of 2-[(2,5-dimethylpyrrol-1-yl)amino]-3-nitropyridine-4-carbonitrile?
2-[(2,5-dimethylpyrrol-1-yl)amino]-3-nitropyridine-4-carbonitrile has a molecular weight of 257.25 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylpyrrol-1-yl)amino]-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 82814093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).