(2Z,3E)-2-[(2E,4Z)-hepta-2,4-dienylidene]-3-prop-2-enylideneaziridine

C12H15N — CID 163814256

IUPAC(2Z,3E)-2-[(2E,4Z)-hepta-2,4-dienylidene]-3-prop-2-enylideneaziridine
SMILESC=C/C=C1/N/C1=C\C=C\C=C/CC
InChIInChI=1S/C12H15N/c1-3-5-6-7-8-10-12-11(13-12)9-4-2/h4-10,13H,2-3H2,1H3/b6-5-,8-7+,11-9+,12-10-
InChIKeyNPYFAGWUJNWFIM-CRVDCGBSSA-N
MW173.26 g/mol
LogP3.07
Rot. Bonds4

About (2Z,3E)-2-[(2E,4Z)-hepta-2,4-dienylidene]-3-prop-2-enylideneaziridine

(2Z,3E)-2-[(2E,4Z)-hepta-2,4-dienylidene]-3-prop-2-enylideneaziridine (PubChem CID 163814256) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is (2Z,3E)-2-[(2E,4Z)-hepta-2,4-dienylidene]-3-prop-2-enylideneaziridine.

Molecular Properties

Compound Name(2Z,3E)-2-[(2E,4Z)-hepta-2,4-dienylidene]-3-prop-2-enylideneaziridine
PubChem CID163814256
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name(2Z,3E)-2-[(2E,4Z)-hepta-2,4-dienylidene]-3-prop-2-enylideneaziridine
SMILESC=C/C=C1/N/C1=C\C=C\C=C/CC
InChIInChI=1S/C12H15N/c1-3-5-6-7-8-10-12-11(13-12)9-4-2/h4-10,13H,2-3H2,1H3/b6-5-,8-7+,11-9+,12-10-
InChIKeyNPYFAGWUJNWFIM-CRVDCGBSSA-N
XLogP3.07
TPSA21.94 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,3E)-2-[(2E,4Z)-hepta-2,4-dienylidene]-3-prop-2-enylideneaziridine?
The IUPAC name of (2Z,3E)-2-[(2E,4Z)-hepta-2,4-dienylidene]-3-prop-2-enylideneaziridine (CID 163814256) is (2Z,3E)-2-[(2E,4Z)-hepta-2,4-dienylidene]-3-prop-2-enylideneaziridine.
What is the SMILES notation for (2Z,3E)-2-[(2E,4Z)-hepta-2,4-dienylidene]-3-prop-2-enylideneaziridine?
The canonical SMILES for (2Z,3E)-2-[(2E,4Z)-hepta-2,4-dienylidene]-3-prop-2-enylideneaziridine is C=C/C=C1/N/C1=C\C=C\C=C/CC.
What is the InChIKey of (2Z,3E)-2-[(2E,4Z)-hepta-2,4-dienylidene]-3-prop-2-enylideneaziridine?
The InChIKey is NPYFAGWUJNWFIM-CRVDCGBSSA-N. The full InChI is InChI=1S/C12H15N/c1-3-5-6-7-8-10-12-11(13-12)9-4-2/h4-10,13H,2-3H2,1H3/b6-5-,8-7+,11-9+,12-10-.
What are the key properties of (2Z,3E)-2-[(2E,4Z)-hepta-2,4-dienylidene]-3-prop-2-enylideneaziridine?
(2Z,3E)-2-[(2E,4Z)-hepta-2,4-dienylidene]-3-prop-2-enylideneaziridine has a molecular weight of 173.26 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3E)-2-[(2E,4Z)-hepta-2,4-dienylidene]-3-prop-2-enylideneaziridine is sourced from PubChem (CID 163814256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).