(E)-3-(propan-2-ylamino)but-2-enenitrile

C7H12N2 — CID 55299610

IUPAC(E)-3-(propan-2-ylamino)but-2-enenitrile
SMILESC/C(=C\C#N)NC(C)C
InChIInChI=1S/C7H12N2/c1-6(2)9-7(3)4-5-8/h4,6,9H,1-3H3/b7-4+
InChIKeyOSNPNHQTNMPFIH-QPJJXVBHSA-N
MW124.19 g/mol
LogP1.41
Rot. Bonds2

About (E)-3-(propan-2-ylamino)but-2-enenitrile

(E)-3-(propan-2-ylamino)but-2-enenitrile (PubChem CID 55299610) has the molecular formula C7H12N2 and a molecular weight of 124.19 g/mol. Its IUPAC name is (E)-3-(propan-2-ylamino)but-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(propan-2-ylamino)but-2-enenitrile
PubChem CID55299610
Molecular FormulaC7H12N2
Molecular Weight124.19 g/mol
Exact Mass124.10
IUPAC Name(E)-3-(propan-2-ylamino)but-2-enenitrile
SMILESC/C(=C\C#N)NC(C)C
InChIInChI=1S/C7H12N2/c1-6(2)9-7(3)4-5-8/h4,6,9H,1-3H3/b7-4+
InChIKeyOSNPNHQTNMPFIH-QPJJXVBHSA-N
XLogP1.41
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.19
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(propan-2-ylamino)but-2-enenitrile?
The IUPAC name of (E)-3-(propan-2-ylamino)but-2-enenitrile (CID 55299610) is (E)-3-(propan-2-ylamino)but-2-enenitrile.
What is the SMILES notation for (E)-3-(propan-2-ylamino)but-2-enenitrile?
The canonical SMILES for (E)-3-(propan-2-ylamino)but-2-enenitrile is C/C(=C\C#N)NC(C)C.
What is the InChIKey of (E)-3-(propan-2-ylamino)but-2-enenitrile?
The InChIKey is OSNPNHQTNMPFIH-QPJJXVBHSA-N. The full InChI is InChI=1S/C7H12N2/c1-6(2)9-7(3)4-5-8/h4,6,9H,1-3H3/b7-4+.
What are the key properties of (E)-3-(propan-2-ylamino)but-2-enenitrile?
(E)-3-(propan-2-ylamino)but-2-enenitrile has a molecular weight of 124.19 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(propan-2-ylamino)but-2-enenitrile is sourced from PubChem (CID 55299610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).