(Z)-3-(1-cyanoethenyliminomethyl)pent-3-enenitrile

C9H9N3 — CID 167255349

IUPAC(Z)-3-(1-cyanoethenyliminomethyl)pent-3-enenitrile
SMILESC=C(C#N)/N=C/C(=C\C)CC#N
InChIInChI=1S/C9H9N3/c1-3-9(4-5-10)7-12-8(2)6-11/h3,7H,2,4H2,1H3/b9-3-,12-7+
InChIKeyNLGJMFBATVATFI-AKZDZOENSA-N
MW159.19 g/mol
LogP1.95
Rot. Bonds3

About (Z)-3-(1-cyanoethenyliminomethyl)pent-3-enenitrile

(Z)-3-(1-cyanoethenyliminomethyl)pent-3-enenitrile (PubChem CID 167255349) has the molecular formula C9H9N3 and a molecular weight of 159.19 g/mol. Its IUPAC name is (Z)-3-(1-cyanoethenyliminomethyl)pent-3-enenitrile.

Molecular Properties

Compound Name(Z)-3-(1-cyanoethenyliminomethyl)pent-3-enenitrile
PubChem CID167255349
Molecular FormulaC9H9N3
Molecular Weight159.19 g/mol
Exact Mass159.08
IUPAC Name(Z)-3-(1-cyanoethenyliminomethyl)pent-3-enenitrile
SMILESC=C(C#N)/N=C/C(=C\C)CC#N
InChIInChI=1S/C9H9N3/c1-3-9(4-5-10)7-12-8(2)6-11/h3,7H,2,4H2,1H3/b9-3-,12-7+
InChIKeyNLGJMFBATVATFI-AKZDZOENSA-N
XLogP1.95
TPSA59.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1-cyanoethenyliminomethyl)pent-3-enenitrile?
The IUPAC name of (Z)-3-(1-cyanoethenyliminomethyl)pent-3-enenitrile (CID 167255349) is (Z)-3-(1-cyanoethenyliminomethyl)pent-3-enenitrile.
What is the SMILES notation for (Z)-3-(1-cyanoethenyliminomethyl)pent-3-enenitrile?
The canonical SMILES for (Z)-3-(1-cyanoethenyliminomethyl)pent-3-enenitrile is C=C(C#N)/N=C/C(=C\C)CC#N.
What is the InChIKey of (Z)-3-(1-cyanoethenyliminomethyl)pent-3-enenitrile?
The InChIKey is NLGJMFBATVATFI-AKZDZOENSA-N. The full InChI is InChI=1S/C9H9N3/c1-3-9(4-5-10)7-12-8(2)6-11/h3,7H,2,4H2,1H3/b9-3-,12-7+.
What are the key properties of (Z)-3-(1-cyanoethenyliminomethyl)pent-3-enenitrile?
(Z)-3-(1-cyanoethenyliminomethyl)pent-3-enenitrile has a molecular weight of 159.19 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1-cyanoethenyliminomethyl)pent-3-enenitrile is sourced from PubChem (CID 167255349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).