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

C6H8ClN — CID 123742417

IUPACN-(3-chlorobuta-1,3-dienyl)ethanimine
SMILESC=C(Cl)C=C/N=C/C
InChIInChI=1S/C6H8ClN/c1-3-8-5-4-6(2)7/h3-5H,2H2,1H3/b5-4?,8-3+
InChIKeyICKOZNHHEYLLJN-VISAMJRTSA-N
MW129.59 g/mol
LogP2.34
Rot. Bonds2

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

N-(3-chlorobuta-1,3-dienyl)ethanimine (PubChem CID 123742417) has the molecular formula C6H8ClN and a molecular weight of 129.59 g/mol. Its IUPAC name is N-(3-chlorobuta-1,3-dienyl)ethanimine.

Molecular Properties

Compound NameN-(3-chlorobuta-1,3-dienyl)ethanimine
PubChem CID123742417
Molecular FormulaC6H8ClN
Molecular Weight129.59 g/mol
Exact Mass129.03
IUPAC NameN-(3-chlorobuta-1,3-dienyl)ethanimine
SMILESC=C(Cl)C=C/N=C/C
InChIInChI=1S/C6H8ClN/c1-3-8-5-4-6(2)7/h3-5H,2H2,1H3/b5-4?,8-3+
InChIKeyICKOZNHHEYLLJN-VISAMJRTSA-N
XLogP2.34
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.59
LogP ≤ 52.34
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

(3Z)-4-(ethylideneamino)buta-1,3-dien-2-ol
CID 143328048
4-(ethylideneamino)-N,N-dimethylbuta-1,3-dien-2-amine
CID 123366460
(3Z)-4-(ethylideneamino)-N-propan-2-ylbuta-1,3-dien-2-amine
CID 143487310
ethane;N-[(1Z,3Z)-3-methylpenta-1,3-dienyl]ethanimine
CID 142064369
N-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]ethanimine
CID 123892997
[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl] propanoate
CID 167131411
(3Z,5E)-2,6-dichloro-5-methylhepta-1,3,5-triene
CID 142010066
2-chloro-5-methylhepta-1,3,5-triene
CID 123971323
N-[(Z)-prop-1-enyl]ethanimine
CID 59954783
6-chlorohepta-2,4,6-trien-3-ylazanium
CID 163699739
N-[(1Z,3Z)-3-methylhexa-1,3-dienyl]ethanimine
CID 88906035
ethane;N-[(Z)-2-(methylideneamino)ethenyl]ethanimine
CID 142047011

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorobuta-1,3-dienyl)ethanimine?
The IUPAC name of N-(3-chlorobuta-1,3-dienyl)ethanimine (CID 123742417) is N-(3-chlorobuta-1,3-dienyl)ethanimine.
What is the SMILES notation for N-(3-chlorobuta-1,3-dienyl)ethanimine?
The canonical SMILES for N-(3-chlorobuta-1,3-dienyl)ethanimine is C=C(Cl)C=C/N=C/C.
What is the InChIKey of N-(3-chlorobuta-1,3-dienyl)ethanimine?
The InChIKey is ICKOZNHHEYLLJN-VISAMJRTSA-N. The full InChI is InChI=1S/C6H8ClN/c1-3-8-5-4-6(2)7/h3-5H,2H2,1H3/b5-4?,8-3+.
What are the key properties of N-(3-chlorobuta-1,3-dienyl)ethanimine?
N-(3-chlorobuta-1,3-dienyl)ethanimine has a molecular weight of 129.59 g/mol, XLogP of 2.34, 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)ethanimine is sourced from PubChem (CID 123742417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).