(3E)-3-ethenyl-4-ethynyl-N-methylhexa-3,5-dien-2-imine

C11H13N — CID 167170129

IUPAC(3E)-3-ethenyl-4-ethynyl-N-methylhexa-3,5-dien-2-imine
SMILESC#C/C(C=C)=C(C=C)/C(C)=N/C
InChIInChI=1S/C11H13N/c1-6-10(7-2)11(8-3)9(4)12-5/h1,7-8H,2-3H2,4-5H3/b11-10-,12-9+
InChIKeyMOPBJOCUMWGGHM-YPOAXGCUSA-N
MW159.23 g/mol
LogP2.38
Rot. Bonds3

About (3E)-3-ethenyl-4-ethynyl-N-methylhexa-3,5-dien-2-imine

(3E)-3-ethenyl-4-ethynyl-N-methylhexa-3,5-dien-2-imine (PubChem CID 167170129) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is (3E)-3-ethenyl-4-ethynyl-N-methylhexa-3,5-dien-2-imine.

Molecular Properties

Compound Name(3E)-3-ethenyl-4-ethynyl-N-methylhexa-3,5-dien-2-imine
PubChem CID167170129
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Name(3E)-3-ethenyl-4-ethynyl-N-methylhexa-3,5-dien-2-imine
SMILESC#C/C(C=C)=C(C=C)/C(C)=N/C
InChIInChI=1S/C11H13N/c1-6-10(7-2)11(8-3)9(4)12-5/h1,7-8H,2-3H2,4-5H3/b11-10-,12-9+
InChIKeyMOPBJOCUMWGGHM-YPOAXGCUSA-N
XLogP2.38
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-ethenyl-4-ethynyl-N-methylhexa-3,5-dien-2-imine?
The IUPAC name of (3E)-3-ethenyl-4-ethynyl-N-methylhexa-3,5-dien-2-imine (CID 167170129) is (3E)-3-ethenyl-4-ethynyl-N-methylhexa-3,5-dien-2-imine.
What is the SMILES notation for (3E)-3-ethenyl-4-ethynyl-N-methylhexa-3,5-dien-2-imine?
The canonical SMILES for (3E)-3-ethenyl-4-ethynyl-N-methylhexa-3,5-dien-2-imine is C#C/C(C=C)=C(C=C)/C(C)=N/C.
What is the InChIKey of (3E)-3-ethenyl-4-ethynyl-N-methylhexa-3,5-dien-2-imine?
The InChIKey is MOPBJOCUMWGGHM-YPOAXGCUSA-N. The full InChI is InChI=1S/C11H13N/c1-6-10(7-2)11(8-3)9(4)12-5/h1,7-8H,2-3H2,4-5H3/b11-10-,12-9+.
What are the key properties of (3E)-3-ethenyl-4-ethynyl-N-methylhexa-3,5-dien-2-imine?
(3E)-3-ethenyl-4-ethynyl-N-methylhexa-3,5-dien-2-imine has a molecular weight of 159.23 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-ethenyl-4-ethynyl-N-methylhexa-3,5-dien-2-imine is sourced from PubChem (CID 167170129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).