6-[(3-methyl-1,2-oxazol-5-yl)methylamino]-3-nitropyridine-2-carbonitrile

C11H9N5O3 — CID 103471532

IUPAC6-[(3-methyl-1,2-oxazol-5-yl)methylamino]-3-nitropyridine-2-carbonitrile
SMILESCc1cc(CNc2ccc([N+](=O)[O-])c(C#N)n2)on1
InChIInChI=1S/C11H9N5O3/c1-7-4-8(19-15-7)6-13-11-3-2-10(16(17)18)9(5-12)14-11/h2-4H,6H2,1H3,(H,13,14)
InChIKeyXEKGIDJPLBHRFM-UHFFFAOYSA-N
MW259.23 g/mol
LogP1.77
Rot. Bonds4

About 6-[(3-methyl-1,2-oxazol-5-yl)methylamino]-3-nitropyridine-2-carbonitrile

6-[(3-methyl-1,2-oxazol-5-yl)methylamino]-3-nitropyridine-2-carbonitrile (PubChem CID 103471532) has the molecular formula C11H9N5O3 and a molecular weight of 259.23 g/mol. Its IUPAC name is 6-[(3-methyl-1,2-oxazol-5-yl)methylamino]-3-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[(3-methyl-1,2-oxazol-5-yl)methylamino]-3-nitropyridine-2-carbonitrile
PubChem CID103471532
Molecular FormulaC11H9N5O3
Molecular Weight259.23 g/mol
Exact Mass259.07
IUPAC Name6-[(3-methyl-1,2-oxazol-5-yl)methylamino]-3-nitropyridine-2-carbonitrile
SMILESCc1cc(CNc2ccc([N+](=O)[O-])c(C#N)n2)on1
InChIInChI=1S/C11H9N5O3/c1-7-4-8(19-15-7)6-13-11-3-2-10(16(17)18)9(5-12)14-11/h2-4H,6H2,1H3,(H,13,14)
InChIKeyXEKGIDJPLBHRFM-UHFFFAOYSA-N
XLogP1.77
TPSA117.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 51.77
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

5-fluoro-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitroaniline
CID 62376263
3-[(3-methyl-1,2-oxazol-5-yl)methylamino]-4-nitrobenzoic acid
CID 82784162
6-[(4-aminophenyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103472658
6-[(3,4-difluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471499
2-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-nitroaniline
CID 60720638
6-[(5-bromo-2-fluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471399
6-[(2-amino-2-ethylbutyl)amino]-3-nitropyridine-2-carbonitrile
CID 103472571
6-[2-(4-methylpyrazol-1-yl)ethylamino]-3-nitropyridine-2-carbonitrile
CID 103578011
3-nitro-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pyridine-2-carbonitrile
CID 106382248
6-(morpholin-2-ylmethylamino)-3-nitropyridine-2-carbonitrile
CID 103472615
N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitroaniline
CID 60720600
6-[(4-ethylcyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471316

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methyl-1,2-oxazol-5-yl)methylamino]-3-nitropyridine-2-carbonitrile?
The IUPAC name of 6-[(3-methyl-1,2-oxazol-5-yl)methylamino]-3-nitropyridine-2-carbonitrile (CID 103471532) is 6-[(3-methyl-1,2-oxazol-5-yl)methylamino]-3-nitropyridine-2-carbonitrile.
What is the SMILES notation for 6-[(3-methyl-1,2-oxazol-5-yl)methylamino]-3-nitropyridine-2-carbonitrile?
The canonical SMILES for 6-[(3-methyl-1,2-oxazol-5-yl)methylamino]-3-nitropyridine-2-carbonitrile is Cc1cc(CNc2ccc([N+](=O)[O-])c(C#N)n2)on1.
What is the InChIKey of 6-[(3-methyl-1,2-oxazol-5-yl)methylamino]-3-nitropyridine-2-carbonitrile?
The InChIKey is XEKGIDJPLBHRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O3/c1-7-4-8(19-15-7)6-13-11-3-2-10(16(17)18)9(5-12)14-11/h2-4H,6H2,1H3,(H,13,14).
What are the key properties of 6-[(3-methyl-1,2-oxazol-5-yl)methylamino]-3-nitropyridine-2-carbonitrile?
6-[(3-methyl-1,2-oxazol-5-yl)methylamino]-3-nitropyridine-2-carbonitrile has a molecular weight of 259.23 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methyl-1,2-oxazol-5-yl)methylamino]-3-nitropyridine-2-carbonitrile is sourced from PubChem (CID 103471532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).