N-[(1Z,3E)-4-chlorobuta-1,3-dienyl]methanimine

C5H6ClN — CID 118048879

IUPACN-[(1Z,3E)-4-chlorobuta-1,3-dienyl]methanimine
SMILESC=N/C=C\C=C\Cl
InChIInChI=1S/C5H6ClN/c1-7-5-3-2-4-6/h2-5H,1H2/b4-2+,5-3-
InChIKeyFVNVJQXHUKDHGT-HZDAAVBUSA-N
MW115.56 g/mol
LogP1.95
Rot. Bonds2

About N-[(1Z,3E)-4-chlorobuta-1,3-dienyl]methanimine

N-[(1Z,3E)-4-chlorobuta-1,3-dienyl]methanimine (PubChem CID 118048879) has the molecular formula C5H6ClN and a molecular weight of 115.56 g/mol. Its IUPAC name is N-[(1Z,3E)-4-chlorobuta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1Z,3E)-4-chlorobuta-1,3-dienyl]methanimine
PubChem CID118048879
Molecular FormulaC5H6ClN
Molecular Weight115.56 g/mol
Exact Mass115.02
IUPAC NameN-[(1Z,3E)-4-chlorobuta-1,3-dienyl]methanimine
SMILESC=N/C=C\C=C\Cl
InChIInChI=1S/C5H6ClN/c1-7-5-3-2-4-6/h2-5H,1H2/b4-2+,5-3-
InChIKeyFVNVJQXHUKDHGT-HZDAAVBUSA-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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Related Compounds

3-Chloro-1-isothiocyanato-1-propene
CID 11029890
(Z)-3-chloro-1-isothiocyanatoprop-1-ene
CID 88240574
N-[(1Z,3Z)-3-chloro-4-fluorobuta-1,3-dienyl]methanimine
CID 155443599
3-Chloro-1-isothiocyanatoprop-1-ene
CID 54136712
N-[(E)-prop-1-enyl]methanimidoyl chloride
CID 57762747
N-(3-chloroprop-1-enyl)methanimine
CID 90243216
N-(3-chlorobuta-1,3-dienyl)methanimine
CID 90811067
N-prop-1-enylmethanimidoyl chloride
CID 91249375
N-[(1Z,3E)-4-chlorobuta-1,3-dienyl]ethanimine
CID 122647089
N-(2-chlorobuta-1,3-dienyl)methanimine
CID 123854846
N-(1-chlorobuta-1,3-dienyl)methanimine
CID 123901013
N-[(1Z)-buta-1,3-dienyl]methanimidoyl chloride
CID 130343086

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3E)-4-chlorobuta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1Z,3E)-4-chlorobuta-1,3-dienyl]methanimine (CID 118048879) is N-[(1Z,3E)-4-chlorobuta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1Z,3E)-4-chlorobuta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1Z,3E)-4-chlorobuta-1,3-dienyl]methanimine is C=N/C=C\C=C\Cl.
What is the InChIKey of N-[(1Z,3E)-4-chlorobuta-1,3-dienyl]methanimine?
The InChIKey is FVNVJQXHUKDHGT-HZDAAVBUSA-N. The full InChI is InChI=1S/C5H6ClN/c1-7-5-3-2-4-6/h2-5H,1H2/b4-2+,5-3-.
What are the key properties of N-[(1Z,3E)-4-chlorobuta-1,3-dienyl]methanimine?
N-[(1Z,3E)-4-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-[(1Z,3E)-4-chlorobuta-1,3-dienyl]methanimine is sourced from PubChem (CID 118048879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).