ethane;(Z)-4-N-ethylidene-3-methylbut-3-ene-2,4-diimine

C9H18N2 — CID 143985554

IUPACethane;(Z)-4-N-ethylidene-3-methylbut-3-ene-2,4-diimine
SMILESCC.[H]/N=C(C)/C(C)=C\N=C\C
InChIInChI=1S/C7H12N2.C2H6/c1-4-9-5-6(2)7(3)8;1-2/h4-5,8H,1-3H3;1-2H3/b6-5-,8-7+,9-4+;
InChIKeyIWSQRLLMLHYCJE-HDFALXGGSA-N
MW154.26 g/mol
LogP3.05
Rot. Bonds2

About ethane;(Z)-4-N-ethylidene-3-methylbut-3-ene-2,4-diimine

ethane;(Z)-4-N-ethylidene-3-methylbut-3-ene-2,4-diimine (PubChem CID 143985554) has the molecular formula C9H18N2 and a molecular weight of 154.26 g/mol. Its IUPAC name is ethane;(Z)-4-N-ethylidene-3-methylbut-3-ene-2,4-diimine.

Molecular Properties

Compound Nameethane;(Z)-4-N-ethylidene-3-methylbut-3-ene-2,4-diimine
PubChem CID143985554
Molecular FormulaC9H18N2
Molecular Weight154.26 g/mol
Exact Mass154.15
IUPAC Nameethane;(Z)-4-N-ethylidene-3-methylbut-3-ene-2,4-diimine
SMILESCC.[H]/N=C(C)/C(C)=C\N=C\C
InChIInChI=1S/C7H12N2.C2H6/c1-4-9-5-6(2)7(3)8;1-2/h4-5,8H,1-3H3;1-2H3/b6-5-,8-7+,9-4+;
InChIKeyIWSQRLLMLHYCJE-HDFALXGGSA-N
XLogP3.05
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-4-N-ethylidene-3-methylbut-3-ene-2,4-diimine?
The IUPAC name of ethane;(Z)-4-N-ethylidene-3-methylbut-3-ene-2,4-diimine (CID 143985554) is ethane;(Z)-4-N-ethylidene-3-methylbut-3-ene-2,4-diimine.
What is the SMILES notation for ethane;(Z)-4-N-ethylidene-3-methylbut-3-ene-2,4-diimine?
The canonical SMILES for ethane;(Z)-4-N-ethylidene-3-methylbut-3-ene-2,4-diimine is CC.[H]/N=C(C)/C(C)=C\N=C\C.
What is the InChIKey of ethane;(Z)-4-N-ethylidene-3-methylbut-3-ene-2,4-diimine?
The InChIKey is IWSQRLLMLHYCJE-HDFALXGGSA-N. The full InChI is InChI=1S/C7H12N2.C2H6/c1-4-9-5-6(2)7(3)8;1-2/h4-5,8H,1-3H3;1-2H3/b6-5-,8-7+,9-4+;.
What are the key properties of ethane;(Z)-4-N-ethylidene-3-methylbut-3-ene-2,4-diimine?
ethane;(Z)-4-N-ethylidene-3-methylbut-3-ene-2,4-diimine has a molecular weight of 154.26 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-4-N-ethylidene-3-methylbut-3-ene-2,4-diimine is sourced from PubChem (CID 143985554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).