2-(prop-2-enylamino)acetonitrile

C5H8N2 — CID 13326679

IUPAC2-(prop-2-enylamino)acetonitrile
SMILESC=CCNCC#N
InChIInChI=1S/C5H8N2/c1-2-4-7-5-3-6/h2,7H,1,4-5H2
InChIKeyOHMDFUNOTGDDOJ-UHFFFAOYSA-N
MW96.13 g/mol
LogP0.29
Rot. Bonds3

About 2-(prop-2-enylamino)acetonitrile

2-(prop-2-enylamino)acetonitrile (PubChem CID 13326679) has the molecular formula C5H8N2 and a molecular weight of 96.13 g/mol. Its IUPAC name is 2-(prop-2-enylamino)acetonitrile.

Molecular Properties

Compound Name2-(prop-2-enylamino)acetonitrile
PubChem CID13326679
Molecular FormulaC5H8N2
Molecular Weight96.13 g/mol
Exact Mass96.07
IUPAC Name2-(prop-2-enylamino)acetonitrile
SMILESC=CCNCC#N
InChIInChI=1S/C5H8N2/c1-2-4-7-5-3-6/h2,7H,1,4-5H2
InChIKeyOHMDFUNOTGDDOJ-UHFFFAOYSA-N
XLogP0.29
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.13
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-enylamino)acetonitrile?
The IUPAC name of 2-(prop-2-enylamino)acetonitrile (CID 13326679) is 2-(prop-2-enylamino)acetonitrile.
What is the SMILES notation for 2-(prop-2-enylamino)acetonitrile?
The canonical SMILES for 2-(prop-2-enylamino)acetonitrile is C=CCNCC#N.
What is the InChIKey of 2-(prop-2-enylamino)acetonitrile?
The InChIKey is OHMDFUNOTGDDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2/c1-2-4-7-5-3-6/h2,7H,1,4-5H2.
What are the key properties of 2-(prop-2-enylamino)acetonitrile?
2-(prop-2-enylamino)acetonitrile has a molecular weight of 96.13 g/mol, XLogP of 0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enylamino)acetonitrile is sourced from PubChem (CID 13326679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).