N-(3-chlorobuta-1,3-dienyl)methanimine

C5H6ClN — CID 90811067

IUPACN-(3-chlorobuta-1,3-dienyl)methanimine
SMILESC=NC=CC(=C)Cl
InChIInChI=1S/C5H6ClN/c1-5(6)3-4-7-2/h3-4H,1-2H2
InChIKeyXBMQHXYWNMBBBI-UHFFFAOYSA-N
MW115.56 g/mol
LogP1.95
Rot. Bonds2

About N-(3-chlorobuta-1,3-dienyl)methanimine

N-(3-chlorobuta-1,3-dienyl)methanimine (PubChem CID 90811067) has the molecular formula C5H6ClN and a molecular weight of 115.56 g/mol. Its IUPAC name is N-(3-chlorobuta-1,3-dienyl)methanimine.

Molecular Properties

Compound NameN-(3-chlorobuta-1,3-dienyl)methanimine
PubChem CID90811067
Molecular FormulaC5H6ClN
Molecular Weight115.56 g/mol
Exact Mass115.02
IUPAC NameN-(3-chlorobuta-1,3-dienyl)methanimine
SMILESC=NC=CC(=C)Cl
InChIInChI=1S/C5H6ClN/c1-5(6)3-4-7-2/h3-4H,1-2H2
InChIKeyXBMQHXYWNMBBBI-UHFFFAOYSA-N
XLogP1.95
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.56
LogP ≤ 51.95
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorobuta-1,3-dienyl)methanimine?
The IUPAC name of N-(3-chlorobuta-1,3-dienyl)methanimine (CID 90811067) is N-(3-chlorobuta-1,3-dienyl)methanimine.
What is the SMILES notation for N-(3-chlorobuta-1,3-dienyl)methanimine?
The canonical SMILES for N-(3-chlorobuta-1,3-dienyl)methanimine is C=NC=CC(=C)Cl.
What is the InChIKey of N-(3-chlorobuta-1,3-dienyl)methanimine?
The InChIKey is XBMQHXYWNMBBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClN/c1-5(6)3-4-7-2/h3-4H,1-2H2.
What are the key properties of N-(3-chlorobuta-1,3-dienyl)methanimine?
N-(3-chlorobuta-1,3-dienyl)methanimine has a molecular weight of 115.56 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorobuta-1,3-dienyl)methanimine is sourced from PubChem (CID 90811067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).