3-tert-butyl-1-N-[(Z)-pent-2-en-3-yl]cyclohexa-3,5-diene-1,2-diimine

C15H22N2 — CID 69090791

IUPAC3-tert-butyl-1-N-[(Z)-pent-2-en-3-yl]cyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1/C(C(C)(C)C)=CC=C/C1=N\C(=C/C)CC
InChIInChI=1S/C15H22N2/c1-6-11(7-2)17-13-10-8-9-12(14(13)16)15(3,4)5/h6,8-10,16H,7H2,1-5H3/b11-6-,16-14-,17-13+
InChIKeyFNCAUZBEOCCMJM-BKUXLHMGSA-N
MW230.35 g/mol
LogP4.30
Rot. Bonds2

About 3-tert-butyl-1-N-[(Z)-pent-2-en-3-yl]cyclohexa-3,5-diene-1,2-diimine

3-tert-butyl-1-N-[(Z)-pent-2-en-3-yl]cyclohexa-3,5-diene-1,2-diimine (PubChem CID 69090791) has the molecular formula C15H22N2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 3-tert-butyl-1-N-[(Z)-pent-2-en-3-yl]cyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name3-tert-butyl-1-N-[(Z)-pent-2-en-3-yl]cyclohexa-3,5-diene-1,2-diimine
PubChem CID69090791
Molecular FormulaC15H22N2
Molecular Weight230.35 g/mol
Exact Mass230.18
IUPAC Name3-tert-butyl-1-N-[(Z)-pent-2-en-3-yl]cyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1/C(C(C)(C)C)=CC=C/C1=N\C(=C/C)CC
InChIInChI=1S/C15H22N2/c1-6-11(7-2)17-13-10-8-9-12(14(13)16)15(3,4)5/h6,8-10,16H,7H2,1-5H3/b11-6-,16-14-,17-13+
InChIKeyFNCAUZBEOCCMJM-BKUXLHMGSA-N
XLogP4.30
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-N-[(Z)-pent-2-en-3-yl]cyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 3-tert-butyl-1-N-[(Z)-pent-2-en-3-yl]cyclohexa-3,5-diene-1,2-diimine (CID 69090791) is 3-tert-butyl-1-N-[(Z)-pent-2-en-3-yl]cyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 3-tert-butyl-1-N-[(Z)-pent-2-en-3-yl]cyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 3-tert-butyl-1-N-[(Z)-pent-2-en-3-yl]cyclohexa-3,5-diene-1,2-diimine is [H]/N=C1/C(C(C)(C)C)=CC=C/C1=N\C(=C/C)CC.
What is the InChIKey of 3-tert-butyl-1-N-[(Z)-pent-2-en-3-yl]cyclohexa-3,5-diene-1,2-diimine?
The InChIKey is FNCAUZBEOCCMJM-BKUXLHMGSA-N. The full InChI is InChI=1S/C15H22N2/c1-6-11(7-2)17-13-10-8-9-12(14(13)16)15(3,4)5/h6,8-10,16H,7H2,1-5H3/b11-6-,16-14-,17-13+.
What are the key properties of 3-tert-butyl-1-N-[(Z)-pent-2-en-3-yl]cyclohexa-3,5-diene-1,2-diimine?
3-tert-butyl-1-N-[(Z)-pent-2-en-3-yl]cyclohexa-3,5-diene-1,2-diimine has a molecular weight of 230.35 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-N-[(Z)-pent-2-en-3-yl]cyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 69090791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).