[2-ethenyl-3-methyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methanimine

C13H17N — CID 89090370

IUPAC[2-ethenyl-3-methyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methanimine
SMILES[H]/N=C/C1=C(C=C)C(C)(/C=C\C)CC=C1
InChIInChI=1S/C13H17N/c1-4-8-13(3)9-6-7-11(10-14)12(13)5-2/h4-8,10,14H,2,9H2,1,3H3/b8-4-,14-10+
InChIKeyAGBDPWBMVDWMQO-PZIMUTROSA-N
MW187.29 g/mol
LogP3.66
Rot. Bonds3

About [2-ethenyl-3-methyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methanimine

[2-ethenyl-3-methyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methanimine (PubChem CID 89090370) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is [2-ethenyl-3-methyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methanimine.

Molecular Properties

Compound Name[2-ethenyl-3-methyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methanimine
PubChem CID89090370
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name[2-ethenyl-3-methyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methanimine
SMILES[H]/N=C/C1=C(C=C)C(C)(/C=C\C)CC=C1
InChIInChI=1S/C13H17N/c1-4-8-13(3)9-6-7-11(10-14)12(13)5-2/h4-8,10,14H,2,9H2,1,3H3/b8-4-,14-10+
InChIKeyAGBDPWBMVDWMQO-PZIMUTROSA-N
XLogP3.66
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-ethenyl-3-methyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methanimine?
The IUPAC name of [2-ethenyl-3-methyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methanimine (CID 89090370) is [2-ethenyl-3-methyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methanimine.
What is the SMILES notation for [2-ethenyl-3-methyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methanimine?
The canonical SMILES for [2-ethenyl-3-methyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methanimine is [H]/N=C/C1=C(C=C)C(C)(/C=C\C)CC=C1.
What is the InChIKey of [2-ethenyl-3-methyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methanimine?
The InChIKey is AGBDPWBMVDWMQO-PZIMUTROSA-N. The full InChI is InChI=1S/C13H17N/c1-4-8-13(3)9-6-7-11(10-14)12(13)5-2/h4-8,10,14H,2,9H2,1,3H3/b8-4-,14-10+.
What are the key properties of [2-ethenyl-3-methyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methanimine?
[2-ethenyl-3-methyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methanimine has a molecular weight of 187.29 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethenyl-3-methyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methanimine is sourced from PubChem (CID 89090370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).