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

C7H10ClN — CID 123672421

IUPACN-(1-chlorobut-2-en-2-yl)prop-2-en-1-imine
SMILESC=C/C=N/C(=CC)CCl
InChIInChI=1S/C7H10ClN/c1-3-5-9-7(4-2)6-8/h3-5H,1,6H2,2H3/b7-4?,9-5+
InChIKeyYHHUPOQCKJBHSZ-YAPARRTASA-N
MW143.62 g/mol
LogP2.39
Rot. Bonds3

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

N-(1-chlorobut-2-en-2-yl)prop-2-en-1-imine (PubChem CID 123672421) has the molecular formula C7H10ClN and a molecular weight of 143.62 g/mol. Its IUPAC name is N-(1-chlorobut-2-en-2-yl)prop-2-en-1-imine.

Molecular Properties

Compound NameN-(1-chlorobut-2-en-2-yl)prop-2-en-1-imine
PubChem CID123672421
Molecular FormulaC7H10ClN
Molecular Weight143.62 g/mol
Exact Mass143.05
IUPAC NameN-(1-chlorobut-2-en-2-yl)prop-2-en-1-imine
SMILESC=C/C=N/C(=CC)CCl
InChIInChI=1S/C7H10ClN/c1-3-5-9-7(4-2)6-8/h3-5H,1,6H2,2H3/b7-4?,9-5+
InChIKeyYHHUPOQCKJBHSZ-YAPARRTASA-N
XLogP2.39
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.62
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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
[(E)-4-chlorobut-2-enylidene]-ethyl-methylazanium
CID 89321708
N-[(E)-but-2-en-2-yl]prop-2-en-1-imine
CID 90445761
(Z)-N-(3-chloroprop-1-en-2-yl)but-2-en-1-imine
CID 117854311
2-chloro-N-[(Z)-prop-1-enyl]ethanimine
CID 121258151
N-[(1Z,3E)-4-chlorobuta-1,3-dienyl]ethanimine
CID 122647089
N-(1-chloroprop-1-enyl)prop-2-en-1-imine
CID 123266589
N-(3-chlorobut-2-en-2-yl)prop-2-en-1-imine
CID 123415998
N-prop-1-en-2-ylbut-2-en-1-imine
CID 123417909
(Z)-4-chloro-N-methylbut-2-en-1-imine
CID 123569694
N-(3-chloroprop-1-en-2-yl)prop-2-en-1-imine
CID 123645775

Frequently Asked Questions

What is the IUPAC name of N-(1-chlorobut-2-en-2-yl)prop-2-en-1-imine?
The IUPAC name of N-(1-chlorobut-2-en-2-yl)prop-2-en-1-imine (CID 123672421) is N-(1-chlorobut-2-en-2-yl)prop-2-en-1-imine.
What is the SMILES notation for N-(1-chlorobut-2-en-2-yl)prop-2-en-1-imine?
The canonical SMILES for N-(1-chlorobut-2-en-2-yl)prop-2-en-1-imine is C=C/C=N/C(=CC)CCl.
What is the InChIKey of N-(1-chlorobut-2-en-2-yl)prop-2-en-1-imine?
The InChIKey is YHHUPOQCKJBHSZ-YAPARRTASA-N. The full InChI is InChI=1S/C7H10ClN/c1-3-5-9-7(4-2)6-8/h3-5H,1,6H2,2H3/b7-4?,9-5+.
What are the key properties of N-(1-chlorobut-2-en-2-yl)prop-2-en-1-imine?
N-(1-chlorobut-2-en-2-yl)prop-2-en-1-imine has a molecular weight of 143.62 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chlorobut-2-en-2-yl)prop-2-en-1-imine is sourced from PubChem (CID 123672421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).