(Z)-3-(4-ethenyl-2,3-dimethylcyclohexa-1,3-dien-1-yl)prop-2-en-1-imine

C13H17N — CID 118124051

IUPAC(Z)-3-(4-ethenyl-2,3-dimethylcyclohexa-1,3-dien-1-yl)prop-2-en-1-imine
SMILES[H]/N=C/C=C\C1=C(C)C(C)=C(C=C)CC1
InChIInChI=1S/C13H17N/c1-4-12-7-8-13(6-5-9-14)11(3)10(12)2/h4-6,9,14H,1,7-8H2,2-3H3/b6-5-,14-9+
InChIKeyHFPJPNNNIXWCJM-HMLIUESASA-N
MW187.29 g/mol
LogP3.80
Rot. Bonds3

About (Z)-3-(4-ethenyl-2,3-dimethylcyclohexa-1,3-dien-1-yl)prop-2-en-1-imine

(Z)-3-(4-ethenyl-2,3-dimethylcyclohexa-1,3-dien-1-yl)prop-2-en-1-imine (PubChem CID 118124051) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is (Z)-3-(4-ethenyl-2,3-dimethylcyclohexa-1,3-dien-1-yl)prop-2-en-1-imine.

Molecular Properties

Compound Name(Z)-3-(4-ethenyl-2,3-dimethylcyclohexa-1,3-dien-1-yl)prop-2-en-1-imine
PubChem CID118124051
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name(Z)-3-(4-ethenyl-2,3-dimethylcyclohexa-1,3-dien-1-yl)prop-2-en-1-imine
SMILES[H]/N=C/C=C\C1=C(C)C(C)=C(C=C)CC1
InChIInChI=1S/C13H17N/c1-4-12-7-8-13(6-5-9-14)11(3)10(12)2/h4-6,9,14H,1,7-8H2,2-3H3/b6-5-,14-9+
InChIKeyHFPJPNNNIXWCJM-HMLIUESASA-N
XLogP3.80
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 ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (Z)-3-(4-ethenyl-2,3-dimethylcyclohexa-1,3-dien-1-yl)prop-2-en-1-imine?
The IUPAC name of (Z)-3-(4-ethenyl-2,3-dimethylcyclohexa-1,3-dien-1-yl)prop-2-en-1-imine (CID 118124051) is (Z)-3-(4-ethenyl-2,3-dimethylcyclohexa-1,3-dien-1-yl)prop-2-en-1-imine.
What is the SMILES notation for (Z)-3-(4-ethenyl-2,3-dimethylcyclohexa-1,3-dien-1-yl)prop-2-en-1-imine?
The canonical SMILES for (Z)-3-(4-ethenyl-2,3-dimethylcyclohexa-1,3-dien-1-yl)prop-2-en-1-imine is [H]/N=C/C=C\C1=C(C)C(C)=C(C=C)CC1.
What is the InChIKey of (Z)-3-(4-ethenyl-2,3-dimethylcyclohexa-1,3-dien-1-yl)prop-2-en-1-imine?
The InChIKey is HFPJPNNNIXWCJM-HMLIUESASA-N. The full InChI is InChI=1S/C13H17N/c1-4-12-7-8-13(6-5-9-14)11(3)10(12)2/h4-6,9,14H,1,7-8H2,2-3H3/b6-5-,14-9+.
What are the key properties of (Z)-3-(4-ethenyl-2,3-dimethylcyclohexa-1,3-dien-1-yl)prop-2-en-1-imine?
(Z)-3-(4-ethenyl-2,3-dimethylcyclohexa-1,3-dien-1-yl)prop-2-en-1-imine has a molecular weight of 187.29 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-ethenyl-2,3-dimethylcyclohexa-1,3-dien-1-yl)prop-2-en-1-imine is sourced from PubChem (CID 118124051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).