(E)-3-[di(propan-2-yl)amino]prop-2-enenitrile

C9H16N2 — CID 5368921

IUPAC(E)-3-[di(propan-2-yl)amino]prop-2-enenitrile
SMILESCC(C)N(/C=C/C#N)C(C)C
InChIInChI=1S/C9H16N2/c1-8(2)11(9(3)4)7-5-6-10/h5,7-9H,1-4H3/b7-5+
InChIKeyMTTWRYRXLNUMJF-FNORWQNLSA-N
MW152.24 g/mol
LogP2.14
Rot. Bonds3

About (E)-3-[di(propan-2-yl)amino]prop-2-enenitrile

(E)-3-[di(propan-2-yl)amino]prop-2-enenitrile (PubChem CID 5368921) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is (E)-3-[di(propan-2-yl)amino]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[di(propan-2-yl)amino]prop-2-enenitrile
PubChem CID5368921
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name(E)-3-[di(propan-2-yl)amino]prop-2-enenitrile
SMILESCC(C)N(/C=C/C#N)C(C)C
InChIInChI=1S/C9H16N2/c1-8(2)11(9(3)4)7-5-6-10/h5,7-9H,1-4H3/b7-5+
InChIKeyMTTWRYRXLNUMJF-FNORWQNLSA-N
XLogP2.14
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.14
H-Bond Donors ≤ 50
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-[di(propan-2-yl)amino]prop-2-enenitrile?
The IUPAC name of (E)-3-[di(propan-2-yl)amino]prop-2-enenitrile (CID 5368921) is (E)-3-[di(propan-2-yl)amino]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[di(propan-2-yl)amino]prop-2-enenitrile?
The canonical SMILES for (E)-3-[di(propan-2-yl)amino]prop-2-enenitrile is CC(C)N(/C=C/C#N)C(C)C.
What is the InChIKey of (E)-3-[di(propan-2-yl)amino]prop-2-enenitrile?
The InChIKey is MTTWRYRXLNUMJF-FNORWQNLSA-N. The full InChI is InChI=1S/C9H16N2/c1-8(2)11(9(3)4)7-5-6-10/h5,7-9H,1-4H3/b7-5+.
What are the key properties of (E)-3-[di(propan-2-yl)amino]prop-2-enenitrile?
(E)-3-[di(propan-2-yl)amino]prop-2-enenitrile has a molecular weight of 152.24 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[di(propan-2-yl)amino]prop-2-enenitrile is sourced from PubChem (CID 5368921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).