N-(1-chlorobut-2-en-2-yl)methanimine

C5H8ClN — CID 123620422

IUPACN-(1-chlorobut-2-en-2-yl)methanimine
SMILESC=NC(=CC)CCl
InChIInChI=1S/C5H8ClN/c1-3-5(4-6)7-2/h3H,2,4H2,1H3
InChIKeySYVZGBWAUOPZNW-UHFFFAOYSA-N
MW117.58 g/mol
LogP1.83
Rot. Bonds2

About N-(1-chlorobut-2-en-2-yl)methanimine

N-(1-chlorobut-2-en-2-yl)methanimine (PubChem CID 123620422) has the molecular formula C5H8ClN and a molecular weight of 117.58 g/mol. Its IUPAC name is N-(1-chlorobut-2-en-2-yl)methanimine.

Molecular Properties

Compound NameN-(1-chlorobut-2-en-2-yl)methanimine
PubChem CID123620422
Molecular FormulaC5H8ClN
Molecular Weight117.58 g/mol
Exact Mass117.03
IUPAC NameN-(1-chlorobut-2-en-2-yl)methanimine
SMILESC=NC(=CC)CCl
InChIInChI=1S/C5H8ClN/c1-3-5(4-6)7-2/h3H,2,4H2,1H3
InChIKeySYVZGBWAUOPZNW-UHFFFAOYSA-N
XLogP1.83
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.58
LogP ≤ 51.83
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'}

Analyze N-(1-chlorobut-2-en-2-yl)methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-1-chlorobut-2-en-2-yl]methanimidoyl fluoride
CID 118087065
N-(3-chloroprop-1-en-2-yl)methanimine
CID 89796333
N-(4-chloropent-2-en-2-yl)methanimine
CID 123287572
N-(5-chlorohexa-2,4-dien-2-yl)methanimine
CID 123399701
N-[(2Z)-4-chloropenta-2,4-dien-2-yl]methanimine
CID 143394259
N-[(2Z)-1-chloropenta-2,4-dien-2-yl]methanimine
CID 143573593
N-[(1E,3Z)-1-chlorohexa-1,3,5-trien-3-yl]methanimine
CID 143671889
N-[(2Z,4E)-5-chlorohexa-2,4-dien-2-yl]methanimine
CID 146505996
N-[(Z)-but-2-en-2-yl]-2-chloropropan-1-imine
CID 143099765

Frequently Asked Questions

What is the IUPAC name of N-(1-chlorobut-2-en-2-yl)methanimine?
The IUPAC name of N-(1-chlorobut-2-en-2-yl)methanimine (CID 123620422) is N-(1-chlorobut-2-en-2-yl)methanimine.
What is the SMILES notation for N-(1-chlorobut-2-en-2-yl)methanimine?
The canonical SMILES for N-(1-chlorobut-2-en-2-yl)methanimine is C=NC(=CC)CCl.
What is the InChIKey of N-(1-chlorobut-2-en-2-yl)methanimine?
The InChIKey is SYVZGBWAUOPZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClN/c1-3-5(4-6)7-2/h3H,2,4H2,1H3.
What are the key properties of N-(1-chlorobut-2-en-2-yl)methanimine?
N-(1-chlorobut-2-en-2-yl)methanimine has a molecular weight of 117.58 g/mol, XLogP of 1.83, 2 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)methanimine is sourced from PubChem (CID 123620422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).