6-(3-butoxypropylamino)-5-nitropyridine-3-carbonitrile

C13H18N4O3 — CID 103472042

IUPAC6-(3-butoxypropylamino)-5-nitropyridine-3-carbonitrile
SMILESCCCCOCCCNc1ncc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O3/c1-2-3-6-20-7-4-5-15-13-12(17(18)19)8-11(9-14)10-16-13/h8,10H,2-7H2,1H3,(H,15,16)
InChIKeyJGKZPINJXVIOLE-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.48
Rot. Bonds9

About 6-(3-butoxypropylamino)-5-nitropyridine-3-carbonitrile

6-(3-butoxypropylamino)-5-nitropyridine-3-carbonitrile (PubChem CID 103472042) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 6-(3-butoxypropylamino)-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(3-butoxypropylamino)-5-nitropyridine-3-carbonitrile
PubChem CID103472042
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name6-(3-butoxypropylamino)-5-nitropyridine-3-carbonitrile
SMILESCCCCOCCCNc1ncc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O3/c1-2-3-6-20-7-4-5-15-13-12(17(18)19)8-11(9-14)10-16-13/h8,10H,2-7H2,1H3,(H,15,16)
InChIKeyJGKZPINJXVIOLE-UHFFFAOYSA-N
XLogP2.48
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.48
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-methylpropoxy)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103472107
6-[2-(2-methylprop-2-enoxy)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103472118
6-(3-cyclopentylpropylamino)-5-nitropyridine-3-carbonitrile
CID 106013027
4-(2-butoxyethylamino)-3-nitrobenzonitrile
CID 61175482
6-(cyclobutylmethylamino)-5-nitropyridine-3-carbonitrile
CID 103471221
6-[2-(1-methylpiperidin-4-yl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103472122
6-[(2-ethyl-4-hydroxybutyl)amino]-5-nitropyridine-3-carbonitrile
CID 103471860
5-nitro-6-(thian-4-ylmethylamino)pyridine-3-carbonitrile
CID 103472056
6-[(5-cyano-3-nitro-2-pyridinyl)amino]-4-methylhexanoic acid
CID 103469962
6-hydrazinyl-5-nitropyridine-3-carbonitrile
CID 103470111
3,5-dinitro-N-octadecylpyridin-2-amine
CID 22155759
5-nitro-6-(oxetan-2-ylmethylamino)pyridine-3-carbonitrile
CID 170428144

Frequently Asked Questions

What is the IUPAC name of 6-(3-butoxypropylamino)-5-nitropyridine-3-carbonitrile?
The IUPAC name of 6-(3-butoxypropylamino)-5-nitropyridine-3-carbonitrile (CID 103472042) is 6-(3-butoxypropylamino)-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 6-(3-butoxypropylamino)-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 6-(3-butoxypropylamino)-5-nitropyridine-3-carbonitrile is CCCCOCCCNc1ncc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 6-(3-butoxypropylamino)-5-nitropyridine-3-carbonitrile?
The InChIKey is JGKZPINJXVIOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-2-3-6-20-7-4-5-15-13-12(17(18)19)8-11(9-14)10-16-13/h8,10H,2-7H2,1H3,(H,15,16).
What are the key properties of 6-(3-butoxypropylamino)-5-nitropyridine-3-carbonitrile?
6-(3-butoxypropylamino)-5-nitropyridine-3-carbonitrile has a molecular weight of 278.31 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-butoxypropylamino)-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 103472042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).