3-[(2-methyl-3H-furan-2-yl)amino]propanenitrile

C8H12N2O — CID 67655813

IUPAC3-[(2-methyl-3H-furan-2-yl)amino]propanenitrile
SMILESCC1(NCCC#N)CC=CO1
InChIInChI=1S/C8H12N2O/c1-8(4-2-7-11-8)10-6-3-5-9/h2,7,10H,3-4,6H2,1H3
InChIKeyPCFULDSEBPSTOQ-UHFFFAOYSA-N
MW152.20 g/mol
LogP1.14
Rot. Bonds3

About 3-[(2-methyl-3H-furan-2-yl)amino]propanenitrile

3-[(2-methyl-3H-furan-2-yl)amino]propanenitrile (PubChem CID 67655813) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 3-[(2-methyl-3H-furan-2-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(2-methyl-3H-furan-2-yl)amino]propanenitrile
PubChem CID67655813
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name3-[(2-methyl-3H-furan-2-yl)amino]propanenitrile
SMILESCC1(NCCC#N)CC=CO1
InChIInChI=1S/C8H12N2O/c1-8(4-2-7-11-8)10-6-3-5-9/h2,7,10H,3-4,6H2,1H3
InChIKeyPCFULDSEBPSTOQ-UHFFFAOYSA-N
XLogP1.14
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2-methyl-3H-furan-2-yl)amino]propanenitrile?
The IUPAC name of 3-[(2-methyl-3H-furan-2-yl)amino]propanenitrile (CID 67655813) is 3-[(2-methyl-3H-furan-2-yl)amino]propanenitrile.
What is the SMILES notation for 3-[(2-methyl-3H-furan-2-yl)amino]propanenitrile?
The canonical SMILES for 3-[(2-methyl-3H-furan-2-yl)amino]propanenitrile is CC1(NCCC#N)CC=CO1.
What is the InChIKey of 3-[(2-methyl-3H-furan-2-yl)amino]propanenitrile?
The InChIKey is PCFULDSEBPSTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-8(4-2-7-11-8)10-6-3-5-9/h2,7,10H,3-4,6H2,1H3.
What are the key properties of 3-[(2-methyl-3H-furan-2-yl)amino]propanenitrile?
3-[(2-methyl-3H-furan-2-yl)amino]propanenitrile has a molecular weight of 152.20 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-3H-furan-2-yl)amino]propanenitrile is sourced from PubChem (CID 67655813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).