ethane;(Z)-N-(methylideneamino)but-3-en-2-imine

C7H14N2 — CID 143330418

IUPACethane;(Z)-N-(methylideneamino)but-3-en-2-imine
SMILESC=C/C(C)=N\N=C.CC
InChIInChI=1S/C5H8N2.C2H6/c1-4-5(2)7-6-3;1-2/h4H,1,3H2,2H3;1-2H3/b7-5-;
InChIKeyPCXOERGMKCYTDK-YJOCEBFMSA-N
MW126.20 g/mol
LogP2.28
Rot. Bonds2

About ethane;(Z)-N-(methylideneamino)but-3-en-2-imine

ethane;(Z)-N-(methylideneamino)but-3-en-2-imine (PubChem CID 143330418) has the molecular formula C7H14N2 and a molecular weight of 126.20 g/mol. Its IUPAC name is ethane;(Z)-N-(methylideneamino)but-3-en-2-imine.

Molecular Properties

Compound Nameethane;(Z)-N-(methylideneamino)but-3-en-2-imine
PubChem CID143330418
Molecular FormulaC7H14N2
Molecular Weight126.20 g/mol
Exact Mass126.12
IUPAC Nameethane;(Z)-N-(methylideneamino)but-3-en-2-imine
SMILESC=C/C(C)=N\N=C.CC
InChIInChI=1S/C5H8N2.C2H6/c1-4-5(2)7-6-3;1-2/h4H,1,3H2,2H3;1-2H3/b7-5-;
InChIKeyPCXOERGMKCYTDK-YJOCEBFMSA-N
XLogP2.28
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-N-(methylideneamino)but-3-en-2-imine?
The IUPAC name of ethane;(Z)-N-(methylideneamino)but-3-en-2-imine (CID 143330418) is ethane;(Z)-N-(methylideneamino)but-3-en-2-imine.
What is the SMILES notation for ethane;(Z)-N-(methylideneamino)but-3-en-2-imine?
The canonical SMILES for ethane;(Z)-N-(methylideneamino)but-3-en-2-imine is C=C/C(C)=N\N=C.CC.
What is the InChIKey of ethane;(Z)-N-(methylideneamino)but-3-en-2-imine?
The InChIKey is PCXOERGMKCYTDK-YJOCEBFMSA-N. The full InChI is InChI=1S/C5H8N2.C2H6/c1-4-5(2)7-6-3;1-2/h4H,1,3H2,2H3;1-2H3/b7-5-;.
What are the key properties of ethane;(Z)-N-(methylideneamino)but-3-en-2-imine?
ethane;(Z)-N-(methylideneamino)but-3-en-2-imine has a molecular weight of 126.20 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-N-(methylideneamino)but-3-en-2-imine is sourced from PubChem (CID 143330418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).