3-nitro-2-(propan-2-ylamino)pyridine-4-carbonitrile

C9H10N4O2 — CID 80712423

IUPAC3-nitro-2-(propan-2-ylamino)pyridine-4-carbonitrile
SMILESCC(C)Nc1nccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C9H10N4O2/c1-6(2)12-9-8(13(14)15)7(5-10)3-4-11-9/h3-4,6H,1-2H3,(H,11,12)
InChIKeyWYSBVBYWZTUPKJ-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.68
Rot. Bonds3

About 3-nitro-2-(propan-2-ylamino)pyridine-4-carbonitrile

3-nitro-2-(propan-2-ylamino)pyridine-4-carbonitrile (PubChem CID 80712423) has the molecular formula C9H10N4O2 and a molecular weight of 206.20 g/mol. Its IUPAC name is 3-nitro-2-(propan-2-ylamino)pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-nitro-2-(propan-2-ylamino)pyridine-4-carbonitrile
PubChem CID80712423
Molecular FormulaC9H10N4O2
Molecular Weight206.20 g/mol
Exact Mass206.08
IUPAC Name3-nitro-2-(propan-2-ylamino)pyridine-4-carbonitrile
SMILESCC(C)Nc1nccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C9H10N4O2/c1-6(2)12-9-8(13(14)15)7(5-10)3-4-11-9/h3-4,6H,1-2H3,(H,11,12)
InChIKeyWYSBVBYWZTUPKJ-UHFFFAOYSA-N
XLogP1.68
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-nitro-2-(propan-2-ylamino)pyridine-4-carbonitrile?
The IUPAC name of 3-nitro-2-(propan-2-ylamino)pyridine-4-carbonitrile (CID 80712423) is 3-nitro-2-(propan-2-ylamino)pyridine-4-carbonitrile.
What is the SMILES notation for 3-nitro-2-(propan-2-ylamino)pyridine-4-carbonitrile?
The canonical SMILES for 3-nitro-2-(propan-2-ylamino)pyridine-4-carbonitrile is CC(C)Nc1nccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 3-nitro-2-(propan-2-ylamino)pyridine-4-carbonitrile?
The InChIKey is WYSBVBYWZTUPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2/c1-6(2)12-9-8(13(14)15)7(5-10)3-4-11-9/h3-4,6H,1-2H3,(H,11,12).
What are the key properties of 3-nitro-2-(propan-2-ylamino)pyridine-4-carbonitrile?
3-nitro-2-(propan-2-ylamino)pyridine-4-carbonitrile has a molecular weight of 206.20 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-(propan-2-ylamino)pyridine-4-carbonitrile is sourced from PubChem (CID 80712423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).