N-[3-[[3-methylidene-6-[(Z)-prop-1-enyl]cyclohexa-1,4-dien-1-yl]methylideneamino]prop-1-en-2-yl]ethanimine

C16H20N2 — CID 146212080

IUPACN-[3-[[3-methylidene-6-[(Z)-prop-1-enyl]cyclohexa-1,4-dien-1-yl]methylideneamino]prop-1-en-2-yl]ethanimine
SMILESC=C1C=CC(/C=C\C)C(/C=N/CC(=C)/N=C/C)=C1
InChIInChI=1S/C16H20N2/c1-5-7-15-9-8-13(3)10-16(15)12-17-11-14(4)18-6-2/h5-10,12,15H,3-4,11H2,1-2H3/b7-5-,17-12+,18-6+
InChIKeyPXOMLEAQTHZPBR-JCNVGZNHSA-N
MW240.35 g/mol
LogP3.91
Rot. Bonds5

About N-[3-[[3-methylidene-6-[(Z)-prop-1-enyl]cyclohexa-1,4-dien-1-yl]methylideneamino]prop-1-en-2-yl]ethanimine

N-[3-[[3-methylidene-6-[(Z)-prop-1-enyl]cyclohexa-1,4-dien-1-yl]methylideneamino]prop-1-en-2-yl]ethanimine (PubChem CID 146212080) has the molecular formula C16H20N2 and a molecular weight of 240.35 g/mol. Its IUPAC name is N-[3-[[3-methylidene-6-[(Z)-prop-1-enyl]cyclohexa-1,4-dien-1-yl]methylideneamino]prop-1-en-2-yl]ethanimine.

Molecular Properties

Compound NameN-[3-[[3-methylidene-6-[(Z)-prop-1-enyl]cyclohexa-1,4-dien-1-yl]methylideneamino]prop-1-en-2-yl]ethanimine
PubChem CID146212080
Molecular FormulaC16H20N2
Molecular Weight240.35 g/mol
Exact Mass240.16
IUPAC NameN-[3-[[3-methylidene-6-[(Z)-prop-1-enyl]cyclohexa-1,4-dien-1-yl]methylideneamino]prop-1-en-2-yl]ethanimine
SMILESC=C1C=CC(/C=C\C)C(/C=N/CC(=C)/N=C/C)=C1
InChIInChI=1S/C16H20N2/c1-5-7-15-9-8-13(3)10-16(15)12-17-11-14(4)18-6-2/h5-10,12,15H,3-4,11H2,1-2H3/b7-5-,17-12+,18-6+
InChIKeyPXOMLEAQTHZPBR-JCNVGZNHSA-N
XLogP3.91
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 N-[3-[[3-methylidene-6-[(Z)-prop-1-enyl]cyclohexa-1,4-dien-1-yl]methylideneamino]prop-1-en-2-yl]ethanimine?
The IUPAC name of N-[3-[[3-methylidene-6-[(Z)-prop-1-enyl]cyclohexa-1,4-dien-1-yl]methylideneamino]prop-1-en-2-yl]ethanimine (CID 146212080) is N-[3-[[3-methylidene-6-[(Z)-prop-1-enyl]cyclohexa-1,4-dien-1-yl]methylideneamino]prop-1-en-2-yl]ethanimine.
What is the SMILES notation for N-[3-[[3-methylidene-6-[(Z)-prop-1-enyl]cyclohexa-1,4-dien-1-yl]methylideneamino]prop-1-en-2-yl]ethanimine?
The canonical SMILES for N-[3-[[3-methylidene-6-[(Z)-prop-1-enyl]cyclohexa-1,4-dien-1-yl]methylideneamino]prop-1-en-2-yl]ethanimine is C=C1C=CC(/C=C\C)C(/C=N/CC(=C)/N=C/C)=C1.
What is the InChIKey of N-[3-[[3-methylidene-6-[(Z)-prop-1-enyl]cyclohexa-1,4-dien-1-yl]methylideneamino]prop-1-en-2-yl]ethanimine?
The InChIKey is PXOMLEAQTHZPBR-JCNVGZNHSA-N. The full InChI is InChI=1S/C16H20N2/c1-5-7-15-9-8-13(3)10-16(15)12-17-11-14(4)18-6-2/h5-10,12,15H,3-4,11H2,1-2H3/b7-5-,17-12+,18-6+.
What are the key properties of N-[3-[[3-methylidene-6-[(Z)-prop-1-enyl]cyclohexa-1,4-dien-1-yl]methylideneamino]prop-1-en-2-yl]ethanimine?
N-[3-[[3-methylidene-6-[(Z)-prop-1-enyl]cyclohexa-1,4-dien-1-yl]methylideneamino]prop-1-en-2-yl]ethanimine has a molecular weight of 240.35 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-methylidene-6-[(Z)-prop-1-enyl]cyclohexa-1,4-dien-1-yl]methylideneamino]prop-1-en-2-yl]ethanimine is sourced from PubChem (CID 146212080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).