2-[(2-methoxy-2-methylpropyl)amino]-3-nitropyridine-4-carbonitrile

C11H14N4O3 — CID 113257425

IUPAC2-[(2-methoxy-2-methylpropyl)amino]-3-nitropyridine-4-carbonitrile
SMILESCOC(C)(C)CNc1nccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O3/c1-11(2,18-3)7-14-10-9(15(16)17)8(6-12)4-5-13-10/h4-5H,7H2,1-3H3,(H,13,14)
InChIKeyLLJXXJFTZHUBFC-UHFFFAOYSA-N
MW250.26 g/mol
LogP1.70
Rot. Bonds5

About 2-[(2-methoxy-2-methylpropyl)amino]-3-nitropyridine-4-carbonitrile

2-[(2-methoxy-2-methylpropyl)amino]-3-nitropyridine-4-carbonitrile (PubChem CID 113257425) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 2-[(2-methoxy-2-methylpropyl)amino]-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(2-methoxy-2-methylpropyl)amino]-3-nitropyridine-4-carbonitrile
PubChem CID113257425
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name2-[(2-methoxy-2-methylpropyl)amino]-3-nitropyridine-4-carbonitrile
SMILESCOC(C)(C)CNc1nccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O3/c1-11(2,18-3)7-14-10-9(15(16)17)8(6-12)4-5-13-10/h4-5H,7H2,1-3H3,(H,13,14)
InChIKeyLLJXXJFTZHUBFC-UHFFFAOYSA-N
XLogP1.70
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 51.70
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-2-methylpropyl)amino]-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-[(2-methoxy-2-methylpropyl)amino]-3-nitropyridine-4-carbonitrile (CID 113257425) is 2-[(2-methoxy-2-methylpropyl)amino]-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-[(2-methoxy-2-methylpropyl)amino]-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-[(2-methoxy-2-methylpropyl)amino]-3-nitropyridine-4-carbonitrile is COC(C)(C)CNc1nccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 2-[(2-methoxy-2-methylpropyl)amino]-3-nitropyridine-4-carbonitrile?
The InChIKey is LLJXXJFTZHUBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-11(2,18-3)7-14-10-9(15(16)17)8(6-12)4-5-13-10/h4-5H,7H2,1-3H3,(H,13,14).
What are the key properties of 2-[(2-methoxy-2-methylpropyl)amino]-3-nitropyridine-4-carbonitrile?
2-[(2-methoxy-2-methylpropyl)amino]-3-nitropyridine-4-carbonitrile has a molecular weight of 250.26 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-2-methylpropyl)amino]-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 113257425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).