N-[(3E)-3-prop-2-enylidenehepta-1,5-dien-2-yl]prop-2-en-1-imine

C13H17N — CID 142598793

IUPACN-[(3E)-3-prop-2-enylidenehepta-1,5-dien-2-yl]prop-2-en-1-imine
SMILESC=C/C=C(/CC=CC)C(=C)/N=C/C=C
InChIInChI=1S/C13H17N/c1-5-8-10-13(9-6-2)12(4)14-11-7-3/h5-9,11H,2-4,10H2,1H3/b8-5?,13-9+,14-11+
InChIKeyPNRKAXLZMISZST-MRGVSJMESA-N
MW187.29 g/mol
LogP3.84
Rot. Bonds6

About N-[(3E)-3-prop-2-enylidenehepta-1,5-dien-2-yl]prop-2-en-1-imine

N-[(3E)-3-prop-2-enylidenehepta-1,5-dien-2-yl]prop-2-en-1-imine (PubChem CID 142598793) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is N-[(3E)-3-prop-2-enylidenehepta-1,5-dien-2-yl]prop-2-en-1-imine.

Molecular Properties

Compound NameN-[(3E)-3-prop-2-enylidenehepta-1,5-dien-2-yl]prop-2-en-1-imine
PubChem CID142598793
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC NameN-[(3E)-3-prop-2-enylidenehepta-1,5-dien-2-yl]prop-2-en-1-imine
SMILESC=C/C=C(/CC=CC)C(=C)/N=C/C=C
InChIInChI=1S/C13H17N/c1-5-8-10-13(9-6-2)12(4)14-11-7-3/h5-9,11H,2-4,10H2,1H3/b8-5?,13-9+,14-11+
InChIKeyPNRKAXLZMISZST-MRGVSJMESA-N
XLogP3.84
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(2E,4Z)-N-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-2-[(Z)-prop-1-enyl]hexa-2,4-dien-1-imine
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Frequently Asked Questions

What is the IUPAC name of N-[(3E)-3-prop-2-enylidenehepta-1,5-dien-2-yl]prop-2-en-1-imine?
The IUPAC name of N-[(3E)-3-prop-2-enylidenehepta-1,5-dien-2-yl]prop-2-en-1-imine (CID 142598793) is N-[(3E)-3-prop-2-enylidenehepta-1,5-dien-2-yl]prop-2-en-1-imine.
What is the SMILES notation for N-[(3E)-3-prop-2-enylidenehepta-1,5-dien-2-yl]prop-2-en-1-imine?
The canonical SMILES for N-[(3E)-3-prop-2-enylidenehepta-1,5-dien-2-yl]prop-2-en-1-imine is C=C/C=C(/CC=CC)C(=C)/N=C/C=C.
What is the InChIKey of N-[(3E)-3-prop-2-enylidenehepta-1,5-dien-2-yl]prop-2-en-1-imine?
The InChIKey is PNRKAXLZMISZST-MRGVSJMESA-N. The full InChI is InChI=1S/C13H17N/c1-5-8-10-13(9-6-2)12(4)14-11-7-3/h5-9,11H,2-4,10H2,1H3/b8-5?,13-9+,14-11+.
What are the key properties of N-[(3E)-3-prop-2-enylidenehepta-1,5-dien-2-yl]prop-2-en-1-imine?
N-[(3E)-3-prop-2-enylidenehepta-1,5-dien-2-yl]prop-2-en-1-imine has a molecular weight of 187.29 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-3-prop-2-enylidenehepta-1,5-dien-2-yl]prop-2-en-1-imine is sourced from PubChem (CID 142598793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).