2-[(1-cyano-2-methoxyethyl)amino]-3-methoxypropanenitrile

C8H13N3O2 — CID 86102818

IUPAC2-[(1-cyano-2-methoxyethyl)amino]-3-methoxypropanenitrile
SMILESCOCC(C#N)NC(C#N)COC
InChIInChI=1S/C8H13N3O2/c1-12-5-7(3-9)11-8(4-10)6-13-2/h7-8,11H,5-6H2,1-2H3
InChIKeyLRTZCDYLICJFOL-UHFFFAOYSA-N
MW183.21 g/mol
LogP-0.35
Rot. Bonds6

About 2-[(1-cyano-2-methoxyethyl)amino]-3-methoxypropanenitrile

2-[(1-cyano-2-methoxyethyl)amino]-3-methoxypropanenitrile (PubChem CID 86102818) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-[(1-cyano-2-methoxyethyl)amino]-3-methoxypropanenitrile.

Molecular Properties

Compound Name2-[(1-cyano-2-methoxyethyl)amino]-3-methoxypropanenitrile
PubChem CID86102818
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name2-[(1-cyano-2-methoxyethyl)amino]-3-methoxypropanenitrile
SMILESCOCC(C#N)NC(C#N)COC
InChIInChI=1S/C8H13N3O2/c1-12-5-7(3-9)11-8(4-10)6-13-2/h7-8,11H,5-6H2,1-2H3
InChIKeyLRTZCDYLICJFOL-UHFFFAOYSA-N
XLogP-0.35
TPSA78.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyano-2-methoxyethyl)amino]-3-methoxypropanenitrile?
The IUPAC name of 2-[(1-cyano-2-methoxyethyl)amino]-3-methoxypropanenitrile (CID 86102818) is 2-[(1-cyano-2-methoxyethyl)amino]-3-methoxypropanenitrile.
What is the SMILES notation for 2-[(1-cyano-2-methoxyethyl)amino]-3-methoxypropanenitrile?
The canonical SMILES for 2-[(1-cyano-2-methoxyethyl)amino]-3-methoxypropanenitrile is COCC(C#N)NC(C#N)COC.
What is the InChIKey of 2-[(1-cyano-2-methoxyethyl)amino]-3-methoxypropanenitrile?
The InChIKey is LRTZCDYLICJFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-12-5-7(3-9)11-8(4-10)6-13-2/h7-8,11H,5-6H2,1-2H3.
What are the key properties of 2-[(1-cyano-2-methoxyethyl)amino]-3-methoxypropanenitrile?
2-[(1-cyano-2-methoxyethyl)amino]-3-methoxypropanenitrile has a molecular weight of 183.21 g/mol, XLogP of -0.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyano-2-methoxyethyl)amino]-3-methoxypropanenitrile is sourced from PubChem (CID 86102818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).