(E)-3-amino-2-(hydroxymethyl)prop-2-enenitrile

C4H6N2O — CID 55290435

IUPAC(E)-3-amino-2-(hydroxymethyl)prop-2-enenitrile
SMILESN#C/C(=C\N)CO
InChIInChI=1S/C4H6N2O/c5-1-4(2-6)3-7/h1,7H,3,5H2/b4-1+
InChIKeyCQMKZVCIJFQQHN-DAFODLJHSA-N
MW98.10 g/mol
LogP-0.66
Rot. Bonds1

About (E)-3-amino-2-(hydroxymethyl)prop-2-enenitrile

(E)-3-amino-2-(hydroxymethyl)prop-2-enenitrile (PubChem CID 55290435) has the molecular formula C4H6N2O and a molecular weight of 98.10 g/mol. Its IUPAC name is (E)-3-amino-2-(hydroxymethyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-amino-2-(hydroxymethyl)prop-2-enenitrile
PubChem CID55290435
Molecular FormulaC4H6N2O
Molecular Weight98.10 g/mol
Exact Mass98.05
IUPAC Name(E)-3-amino-2-(hydroxymethyl)prop-2-enenitrile
SMILESN#C/C(=C\N)CO
InChIInChI=1S/C4H6N2O/c5-1-4(2-6)3-7/h1,7H,3,5H2/b4-1+
InChIKeyCQMKZVCIJFQQHN-DAFODLJHSA-N
XLogP-0.66
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.10
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-(hydroxymethyl)prop-2-enenitrile?
The IUPAC name of (E)-3-amino-2-(hydroxymethyl)prop-2-enenitrile (CID 55290435) is (E)-3-amino-2-(hydroxymethyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-amino-2-(hydroxymethyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-amino-2-(hydroxymethyl)prop-2-enenitrile is N#C/C(=C\N)CO.
What is the InChIKey of (E)-3-amino-2-(hydroxymethyl)prop-2-enenitrile?
The InChIKey is CQMKZVCIJFQQHN-DAFODLJHSA-N. The full InChI is InChI=1S/C4H6N2O/c5-1-4(2-6)3-7/h1,7H,3,5H2/b4-1+.
What are the key properties of (E)-3-amino-2-(hydroxymethyl)prop-2-enenitrile?
(E)-3-amino-2-(hydroxymethyl)prop-2-enenitrile has a molecular weight of 98.10 g/mol, XLogP of -0.66, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-(hydroxymethyl)prop-2-enenitrile is sourced from PubChem (CID 55290435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).