3-N-butan-2-ylidene-2-N-methylbut-3-ene-2,3-diimine

C9H16N2 — CID 123724898

IUPAC3-N-butan-2-ylidene-2-N-methylbut-3-ene-2,3-diimine
SMILESC=C(/N=C(\C)CC)/C(C)=N/C
InChIInChI=1S/C9H16N2/c1-6-7(2)11-9(4)8(3)10-5/h4,6H2,1-3,5H3/b10-8+,11-7+
InChIKeyRXVQZTFSNGQILU-VTTRTIMMSA-N
MW152.24 g/mol
LogP2.46
Rot. Bonds3

About 3-N-butan-2-ylidene-2-N-methylbut-3-ene-2,3-diimine

3-N-butan-2-ylidene-2-N-methylbut-3-ene-2,3-diimine (PubChem CID 123724898) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is 3-N-butan-2-ylidene-2-N-methylbut-3-ene-2,3-diimine.

Molecular Properties

Compound Name3-N-butan-2-ylidene-2-N-methylbut-3-ene-2,3-diimine
PubChem CID123724898
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name3-N-butan-2-ylidene-2-N-methylbut-3-ene-2,3-diimine
SMILESC=C(/N=C(\C)CC)/C(C)=N/C
InChIInChI=1S/C9H16N2/c1-6-7(2)11-9(4)8(3)10-5/h4,6H2,1-3,5H3/b10-8+,11-7+
InChIKeyRXVQZTFSNGQILU-VTTRTIMMSA-N
XLogP2.46
TPSA24.72 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 ≤ 52.46
H-Bond Donors ≤ 50
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 3-N-butan-2-ylidene-2-N-methylbut-3-ene-2,3-diimine?
The IUPAC name of 3-N-butan-2-ylidene-2-N-methylbut-3-ene-2,3-diimine (CID 123724898) is 3-N-butan-2-ylidene-2-N-methylbut-3-ene-2,3-diimine.
What is the SMILES notation for 3-N-butan-2-ylidene-2-N-methylbut-3-ene-2,3-diimine?
The canonical SMILES for 3-N-butan-2-ylidene-2-N-methylbut-3-ene-2,3-diimine is C=C(/N=C(\C)CC)/C(C)=N/C.
What is the InChIKey of 3-N-butan-2-ylidene-2-N-methylbut-3-ene-2,3-diimine?
The InChIKey is RXVQZTFSNGQILU-VTTRTIMMSA-N. The full InChI is InChI=1S/C9H16N2/c1-6-7(2)11-9(4)8(3)10-5/h4,6H2,1-3,5H3/b10-8+,11-7+.
What are the key properties of 3-N-butan-2-ylidene-2-N-methylbut-3-ene-2,3-diimine?
3-N-butan-2-ylidene-2-N-methylbut-3-ene-2,3-diimine has a molecular weight of 152.24 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-butan-2-ylidene-2-N-methylbut-3-ene-2,3-diimine is sourced from PubChem (CID 123724898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).