3-[1,3-bis(cyanomethoxy)propan-2-yloxy]propanenitrile

C10H13N3O3 — CID 166871037

IUPAC3-[1,3-bis(cyanomethoxy)propan-2-yloxy]propanenitrile
SMILESN#CCCOC(COCC#N)COCC#N
InChIInChI=1S/C10H13N3O3/c11-2-1-5-16-10(8-14-6-3-12)9-15-7-4-13/h10H,1,5-9H2
InChIKeyQXRCDSRFCSNSKC-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.37
Rot. Bonds9

About 3-[1,3-bis(cyanomethoxy)propan-2-yloxy]propanenitrile

3-[1,3-bis(cyanomethoxy)propan-2-yloxy]propanenitrile (PubChem CID 166871037) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-[1,3-bis(cyanomethoxy)propan-2-yloxy]propanenitrile.

Molecular Properties

Compound Name3-[1,3-bis(cyanomethoxy)propan-2-yloxy]propanenitrile
PubChem CID166871037
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Name3-[1,3-bis(cyanomethoxy)propan-2-yloxy]propanenitrile
SMILESN#CCCOC(COCC#N)COCC#N
InChIInChI=1S/C10H13N3O3/c11-2-1-5-16-10(8-14-6-3-12)9-15-7-4-13/h10H,1,5-9H2
InChIKeyQXRCDSRFCSNSKC-UHFFFAOYSA-N
XLogP0.37
TPSA99.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1,3-bis(cyanomethoxy)propan-2-yloxy]propanenitrile?
The IUPAC name of 3-[1,3-bis(cyanomethoxy)propan-2-yloxy]propanenitrile (CID 166871037) is 3-[1,3-bis(cyanomethoxy)propan-2-yloxy]propanenitrile.
What is the SMILES notation for 3-[1,3-bis(cyanomethoxy)propan-2-yloxy]propanenitrile?
The canonical SMILES for 3-[1,3-bis(cyanomethoxy)propan-2-yloxy]propanenitrile is N#CCCOC(COCC#N)COCC#N.
What is the InChIKey of 3-[1,3-bis(cyanomethoxy)propan-2-yloxy]propanenitrile?
The InChIKey is QXRCDSRFCSNSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3/c11-2-1-5-16-10(8-14-6-3-12)9-15-7-4-13/h10H,1,5-9H2.
What are the key properties of 3-[1,3-bis(cyanomethoxy)propan-2-yloxy]propanenitrile?
3-[1,3-bis(cyanomethoxy)propan-2-yloxy]propanenitrile has a molecular weight of 223.23 g/mol, XLogP of 0.37, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-bis(cyanomethoxy)propan-2-yloxy]propanenitrile is sourced from PubChem (CID 166871037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).