N-[(1Z)-3-(ethylideneamino)buta-1,3-dienyl]-N'-methylideneethane-1,2-diimine

C9H13N3 — CID 134195912

IUPACN-[(1Z)-3-(ethylideneamino)buta-1,3-dienyl]-N'-methylideneethane-1,2-diimine
SMILESC=NC/C=N/C=C\C(=C)/N=C/C
InChIInChI=1S/C9H13N3/c1-4-12-9(2)5-6-11-8-7-10-3/h4-6,8H,2-3,7H2,1H3/b6-5-,11-8+,12-4+
InChIKeyWWTDTOLARFDTQQ-PKJLVINHSA-N
MW163.22 g/mol
LogP1.88
Rot. Bonds5

About N-[(1Z)-3-(ethylideneamino)buta-1,3-dienyl]-N'-methylideneethane-1,2-diimine

N-[(1Z)-3-(ethylideneamino)buta-1,3-dienyl]-N'-methylideneethane-1,2-diimine (PubChem CID 134195912) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is N-[(1Z)-3-(ethylideneamino)buta-1,3-dienyl]-N'-methylideneethane-1,2-diimine.

Molecular Properties

Compound NameN-[(1Z)-3-(ethylideneamino)buta-1,3-dienyl]-N'-methylideneethane-1,2-diimine
PubChem CID134195912
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC NameN-[(1Z)-3-(ethylideneamino)buta-1,3-dienyl]-N'-methylideneethane-1,2-diimine
SMILESC=NC/C=N/C=C\C(=C)/N=C/C
InChIInChI=1S/C9H13N3/c1-4-12-9(2)5-6-11-8-7-10-3/h4-6,8H,2-3,7H2,1H3/b6-5-,11-8+,12-4+
InChIKeyWWTDTOLARFDTQQ-PKJLVINHSA-N
XLogP1.88
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-3-(ethylideneamino)buta-1,3-dienyl]-N'-methylideneethane-1,2-diimine?
The IUPAC name of N-[(1Z)-3-(ethylideneamino)buta-1,3-dienyl]-N'-methylideneethane-1,2-diimine (CID 134195912) is N-[(1Z)-3-(ethylideneamino)buta-1,3-dienyl]-N'-methylideneethane-1,2-diimine.
What is the SMILES notation for N-[(1Z)-3-(ethylideneamino)buta-1,3-dienyl]-N'-methylideneethane-1,2-diimine?
The canonical SMILES for N-[(1Z)-3-(ethylideneamino)buta-1,3-dienyl]-N'-methylideneethane-1,2-diimine is C=NC/C=N/C=C\C(=C)/N=C/C.
What is the InChIKey of N-[(1Z)-3-(ethylideneamino)buta-1,3-dienyl]-N'-methylideneethane-1,2-diimine?
The InChIKey is WWTDTOLARFDTQQ-PKJLVINHSA-N. The full InChI is InChI=1S/C9H13N3/c1-4-12-9(2)5-6-11-8-7-10-3/h4-6,8H,2-3,7H2,1H3/b6-5-,11-8+,12-4+.
What are the key properties of N-[(1Z)-3-(ethylideneamino)buta-1,3-dienyl]-N'-methylideneethane-1,2-diimine?
N-[(1Z)-3-(ethylideneamino)buta-1,3-dienyl]-N'-methylideneethane-1,2-diimine has a molecular weight of 163.22 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-3-(ethylideneamino)buta-1,3-dienyl]-N'-methylideneethane-1,2-diimine is sourced from PubChem (CID 134195912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).