3,3-dibutoxy-2-nitrosopropanenitrile

C11H20N2O3 — CID 90934000

IUPAC3,3-dibutoxy-2-nitrosopropanenitrile
SMILESCCCCOC(OCCCC)C(C#N)N=O
InChIInChI=1S/C11H20N2O3/c1-3-5-7-15-11(10(9-12)13-14)16-8-6-4-2/h10-11H,3-8H2,1-2H3
InChIKeyABXNOMVAKMZNTO-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.60
Rot. Bonds10

About 3,3-dibutoxy-2-nitrosopropanenitrile

3,3-dibutoxy-2-nitrosopropanenitrile (PubChem CID 90934000) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3,3-dibutoxy-2-nitrosopropanenitrile.

Molecular Properties

Compound Name3,3-dibutoxy-2-nitrosopropanenitrile
PubChem CID90934000
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name3,3-dibutoxy-2-nitrosopropanenitrile
SMILESCCCCOC(OCCCC)C(C#N)N=O
InChIInChI=1S/C11H20N2O3/c1-3-5-7-15-11(10(9-12)13-14)16-8-6-4-2/h10-11H,3-8H2,1-2H3
InChIKeyABXNOMVAKMZNTO-UHFFFAOYSA-N
XLogP2.60
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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1,1,4,4-tetrabutoxybutane
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1,1,3,3-tetrabutoxypropan-2-one
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CID 88850312
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Frequently Asked Questions

What is the IUPAC name of 3,3-dibutoxy-2-nitrosopropanenitrile?
The IUPAC name of 3,3-dibutoxy-2-nitrosopropanenitrile (CID 90934000) is 3,3-dibutoxy-2-nitrosopropanenitrile.
What is the SMILES notation for 3,3-dibutoxy-2-nitrosopropanenitrile?
The canonical SMILES for 3,3-dibutoxy-2-nitrosopropanenitrile is CCCCOC(OCCCC)C(C#N)N=O.
What is the InChIKey of 3,3-dibutoxy-2-nitrosopropanenitrile?
The InChIKey is ABXNOMVAKMZNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-3-5-7-15-11(10(9-12)13-14)16-8-6-4-2/h10-11H,3-8H2,1-2H3.
What are the key properties of 3,3-dibutoxy-2-nitrosopropanenitrile?
3,3-dibutoxy-2-nitrosopropanenitrile has a molecular weight of 228.29 g/mol, XLogP of 2.60, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibutoxy-2-nitrosopropanenitrile is sourced from PubChem (CID 90934000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).