(E,2Z)-2-ethylidene-4-methyl-5-prop-1-en-2-yliminopent-3-enenitrile

C11H14N2 — CID 142561896

IUPAC(E,2Z)-2-ethylidene-4-methyl-5-prop-1-en-2-yliminopent-3-enenitrile
SMILESC=C(C)/N=C/C(C)=C/C(C#N)=C/C
InChIInChI=1S/C11H14N2/c1-5-11(7-12)6-10(4)8-13-9(2)3/h5-6,8H,2H2,1,3-4H3/b10-6+,11-5-,13-8+
InChIKeyDKEFCJJKHMBNFV-TXVYVNNMSA-N
MW174.25 g/mol
LogP3.01
Rot. Bonds3

About (E,2Z)-2-ethylidene-4-methyl-5-prop-1-en-2-yliminopent-3-enenitrile

(E,2Z)-2-ethylidene-4-methyl-5-prop-1-en-2-yliminopent-3-enenitrile (PubChem CID 142561896) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is (E,2Z)-2-ethylidene-4-methyl-5-prop-1-en-2-yliminopent-3-enenitrile.

Molecular Properties

Compound Name(E,2Z)-2-ethylidene-4-methyl-5-prop-1-en-2-yliminopent-3-enenitrile
PubChem CID142561896
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name(E,2Z)-2-ethylidene-4-methyl-5-prop-1-en-2-yliminopent-3-enenitrile
SMILESC=C(C)/N=C/C(C)=C/C(C#N)=C/C
InChIInChI=1S/C11H14N2/c1-5-11(7-12)6-10(4)8-13-9(2)3/h5-6,8H,2H2,1,3-4H3/b10-6+,11-5-,13-8+
InChIKeyDKEFCJJKHMBNFV-TXVYVNNMSA-N
XLogP3.01
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2Z)-2-ethylidene-4-methyl-5-prop-1-en-2-yliminopent-3-enenitrile?
The IUPAC name of (E,2Z)-2-ethylidene-4-methyl-5-prop-1-en-2-yliminopent-3-enenitrile (CID 142561896) is (E,2Z)-2-ethylidene-4-methyl-5-prop-1-en-2-yliminopent-3-enenitrile.
What is the SMILES notation for (E,2Z)-2-ethylidene-4-methyl-5-prop-1-en-2-yliminopent-3-enenitrile?
The canonical SMILES for (E,2Z)-2-ethylidene-4-methyl-5-prop-1-en-2-yliminopent-3-enenitrile is C=C(C)/N=C/C(C)=C/C(C#N)=C/C.
What is the InChIKey of (E,2Z)-2-ethylidene-4-methyl-5-prop-1-en-2-yliminopent-3-enenitrile?
The InChIKey is DKEFCJJKHMBNFV-TXVYVNNMSA-N. The full InChI is InChI=1S/C11H14N2/c1-5-11(7-12)6-10(4)8-13-9(2)3/h5-6,8H,2H2,1,3-4H3/b10-6+,11-5-,13-8+.
What are the key properties of (E,2Z)-2-ethylidene-4-methyl-5-prop-1-en-2-yliminopent-3-enenitrile?
(E,2Z)-2-ethylidene-4-methyl-5-prop-1-en-2-yliminopent-3-enenitrile has a molecular weight of 174.25 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2Z)-2-ethylidene-4-methyl-5-prop-1-en-2-yliminopent-3-enenitrile is sourced from PubChem (CID 142561896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).