N-(3-chlorobut-2-en-2-yl)prop-2-en-1-imine

C7H10ClN — CID 123415998

IUPACN-(3-chlorobut-2-en-2-yl)prop-2-en-1-imine
SMILESC=C/C=N/C(C)=C(C)Cl
InChIInChI=1S/C7H10ClN/c1-4-5-9-7(3)6(2)8/h4-5H,1H2,2-3H3/b7-6?,9-5+
InChIKeyIMPBBQMEGMESPO-HQKNVXHPSA-N
MW143.62 g/mol
LogP2.73
Rot. Bonds2

About N-(3-chlorobut-2-en-2-yl)prop-2-en-1-imine

N-(3-chlorobut-2-en-2-yl)prop-2-en-1-imine (PubChem CID 123415998) has the molecular formula C7H10ClN and a molecular weight of 143.62 g/mol. Its IUPAC name is N-(3-chlorobut-2-en-2-yl)prop-2-en-1-imine.

Molecular Properties

Compound NameN-(3-chlorobut-2-en-2-yl)prop-2-en-1-imine
PubChem CID123415998
Molecular FormulaC7H10ClN
Molecular Weight143.62 g/mol
Exact Mass143.05
IUPAC NameN-(3-chlorobut-2-en-2-yl)prop-2-en-1-imine
SMILESC=C/C=N/C(C)=C(C)Cl
InChIInChI=1S/C7H10ClN/c1-4-5-9-7(3)6(2)8/h4-5H,1H2,2-3H3/b7-6?,9-5+
InChIKeyIMPBBQMEGMESPO-HQKNVXHPSA-N
XLogP2.73
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.62
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-3-fluorobut-2-en-2-yl]prop-2-en-1-imine
CID 141985990
N-[(Z)-but-2-en-2-yl]prop-2-en-1-imine
CID 88267194
(Z)-N-prop-1-en-2-ylbut-2-en-1-imine
CID 88279994
(Z)-N-[(E)-but-2-en-2-yl]but-2-en-1-imine
CID 89140427
2-chloro-N-prop-1-en-2-ylprop-2-en-1-imine
CID 89277714
(Z)-N-methyl-3-(methylideneamino)but-2-enimidoyl chloride
CID 89278892
N-[(E)-but-2-en-2-yl]prop-2-en-1-imine
CID 90445761
N-prop-1-en-2-ylprop-2-en-1-imine
CID 90935022
(2Z,4E)-5-chloro-N-methylhexa-2,4-dien-1-imine
CID 117724630
(Z)-N-(3-chloroprop-1-en-2-yl)but-2-en-1-imine
CID 117854311
2-chloro-N-methylbut-2-en-1-imine
CID 123152056
N-but-2-en-2-ylbut-2-en-1-imine
CID 123174566

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorobut-2-en-2-yl)prop-2-en-1-imine?
The IUPAC name of N-(3-chlorobut-2-en-2-yl)prop-2-en-1-imine (CID 123415998) is N-(3-chlorobut-2-en-2-yl)prop-2-en-1-imine.
What is the SMILES notation for N-(3-chlorobut-2-en-2-yl)prop-2-en-1-imine?
The canonical SMILES for N-(3-chlorobut-2-en-2-yl)prop-2-en-1-imine is C=C/C=N/C(C)=C(C)Cl.
What is the InChIKey of N-(3-chlorobut-2-en-2-yl)prop-2-en-1-imine?
The InChIKey is IMPBBQMEGMESPO-HQKNVXHPSA-N. The full InChI is InChI=1S/C7H10ClN/c1-4-5-9-7(3)6(2)8/h4-5H,1H2,2-3H3/b7-6?,9-5+.
What are the key properties of N-(3-chlorobut-2-en-2-yl)prop-2-en-1-imine?
N-(3-chlorobut-2-en-2-yl)prop-2-en-1-imine has a molecular weight of 143.62 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorobut-2-en-2-yl)prop-2-en-1-imine is sourced from PubChem (CID 123415998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).