6-[2-(2-methylpropoxy)ethylamino]-5-nitropyridine-3-carbonitrile

C12H16N4O3 — CID 103472107

IUPAC6-[2-(2-methylpropoxy)ethylamino]-5-nitropyridine-3-carbonitrile
SMILESCC(C)COCCNc1ncc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O3/c1-9(2)8-19-4-3-14-12-11(16(17)18)5-10(6-13)7-15-12/h5,7,9H,3-4,8H2,1-2H3,(H,14,15)
InChIKeyMYOYTKOANDMFNQ-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.95
Rot. Bonds7

About 6-[2-(2-methylpropoxy)ethylamino]-5-nitropyridine-3-carbonitrile

6-[2-(2-methylpropoxy)ethylamino]-5-nitropyridine-3-carbonitrile (PubChem CID 103472107) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 6-[2-(2-methylpropoxy)ethylamino]-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-(2-methylpropoxy)ethylamino]-5-nitropyridine-3-carbonitrile
PubChem CID103472107
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name6-[2-(2-methylpropoxy)ethylamino]-5-nitropyridine-3-carbonitrile
SMILESCC(C)COCCNc1ncc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O3/c1-9(2)8-19-4-3-14-12-11(16(17)18)5-10(6-13)7-15-12/h5,7,9H,3-4,8H2,1-2H3,(H,14,15)
InChIKeyMYOYTKOANDMFNQ-UHFFFAOYSA-N
XLogP1.95
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[2-(2-methylprop-2-enoxy)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103472118
6-(3-butoxypropylamino)-5-nitropyridine-3-carbonitrile
CID 103472042
6-[(5-cyano-3-nitro-2-pyridinyl)amino]-4-methylhexanoic acid
CID 103469962
3-methyl-N-[2-(2-methylpropoxy)ethyl]-5-nitropyridin-2-amine
CID 115618354
6-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitropyridine-3-carbonitrile
CID 106158109
6-(cyclobutylmethylamino)-5-nitropyridine-3-carbonitrile
CID 103471221
6-[(2-ethyl-4-hydroxybutyl)amino]-5-nitropyridine-3-carbonitrile
CID 103471860
6-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-5-nitropyridine-3-carbonitrile
CID 103471625
5-nitro-6-[2-(propan-2-ylamino)ethoxy]pyridine-3-carbonitrile
CID 103473272
5-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-3-nitropyridin-2-amine
CID 103081481
6-hydrazinyl-5-nitropyridine-3-carbonitrile
CID 103470111
6-(3-cyclopentylpropylamino)-5-nitropyridine-3-carbonitrile
CID 106013027

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-methylpropoxy)ethylamino]-5-nitropyridine-3-carbonitrile?
The IUPAC name of 6-[2-(2-methylpropoxy)ethylamino]-5-nitropyridine-3-carbonitrile (CID 103472107) is 6-[2-(2-methylpropoxy)ethylamino]-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-(2-methylpropoxy)ethylamino]-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 6-[2-(2-methylpropoxy)ethylamino]-5-nitropyridine-3-carbonitrile is CC(C)COCCNc1ncc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 6-[2-(2-methylpropoxy)ethylamino]-5-nitropyridine-3-carbonitrile?
The InChIKey is MYOYTKOANDMFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-9(2)8-19-4-3-14-12-11(16(17)18)5-10(6-13)7-15-12/h5,7,9H,3-4,8H2,1-2H3,(H,14,15).
What are the key properties of 6-[2-(2-methylpropoxy)ethylamino]-5-nitropyridine-3-carbonitrile?
6-[2-(2-methylpropoxy)ethylamino]-5-nitropyridine-3-carbonitrile has a molecular weight of 264.28 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-methylpropoxy)ethylamino]-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 103472107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).