(E)-3-[bis(prop-2-ynyl)amino]prop-2-enenitrile

C9H8N2 — CID 5372677

IUPAC(E)-3-[bis(prop-2-ynyl)amino]prop-2-enenitrile
SMILESC#CCN(/C=C/C#N)CC#C
InChIInChI=1S/C9H8N2/c1-3-7-11(8-4-2)9-5-6-10/h1-2,5,9H,7-8H2/b9-5+
InChIKeyQIZNDVATFRFUPW-WEVVVXLNSA-N
MW144.18 g/mol
LogP0.59
Rot. Bonds3

About (E)-3-[bis(prop-2-ynyl)amino]prop-2-enenitrile

(E)-3-[bis(prop-2-ynyl)amino]prop-2-enenitrile (PubChem CID 5372677) has the molecular formula C9H8N2 and a molecular weight of 144.18 g/mol. Its IUPAC name is (E)-3-[bis(prop-2-ynyl)amino]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[bis(prop-2-ynyl)amino]prop-2-enenitrile
PubChem CID5372677
Molecular FormulaC9H8N2
Molecular Weight144.18 g/mol
Exact Mass144.07
IUPAC Name(E)-3-[bis(prop-2-ynyl)amino]prop-2-enenitrile
SMILESC#CCN(/C=C/C#N)CC#C
InChIInChI=1S/C9H8N2/c1-3-7-11(8-4-2)9-5-6-10/h1-2,5,9H,7-8H2/b9-5+
InChIKeyQIZNDVATFRFUPW-WEVVVXLNSA-N
XLogP0.59
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.18
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[bis(prop-2-ynyl)amino]prop-2-enenitrile?
The IUPAC name of (E)-3-[bis(prop-2-ynyl)amino]prop-2-enenitrile (CID 5372677) is (E)-3-[bis(prop-2-ynyl)amino]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[bis(prop-2-ynyl)amino]prop-2-enenitrile?
The canonical SMILES for (E)-3-[bis(prop-2-ynyl)amino]prop-2-enenitrile is C#CCN(/C=C/C#N)CC#C.
What is the InChIKey of (E)-3-[bis(prop-2-ynyl)amino]prop-2-enenitrile?
The InChIKey is QIZNDVATFRFUPW-WEVVVXLNSA-N. The full InChI is InChI=1S/C9H8N2/c1-3-7-11(8-4-2)9-5-6-10/h1-2,5,9H,7-8H2/b9-5+.
What are the key properties of (E)-3-[bis(prop-2-ynyl)amino]prop-2-enenitrile?
(E)-3-[bis(prop-2-ynyl)amino]prop-2-enenitrile has a molecular weight of 144.18 g/mol, XLogP of 0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[bis(prop-2-ynyl)amino]prop-2-enenitrile is sourced from PubChem (CID 5372677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).