N-[(E)-2-chloroprop-1-enyl]butan-2-imine

C7H12ClN — CID 129113001

IUPACN-[(E)-2-chloroprop-1-enyl]butan-2-imine
SMILESCC/C(C)=N/C=C(\C)Cl
InChIInChI=1S/C7H12ClN/c1-4-7(3)9-5-6(2)8/h5H,4H2,1-3H3/b6-5+,9-7+
InChIKeyMXNSXKKFIABMCG-SBIWHPGTSA-N
MW145.63 g/mol
LogP2.96
Rot. Bonds2

About N-[(E)-2-chloroprop-1-enyl]butan-2-imine

N-[(E)-2-chloroprop-1-enyl]butan-2-imine (PubChem CID 129113001) has the molecular formula C7H12ClN and a molecular weight of 145.63 g/mol. Its IUPAC name is N-[(E)-2-chloroprop-1-enyl]butan-2-imine.

Molecular Properties

Compound NameN-[(E)-2-chloroprop-1-enyl]butan-2-imine
PubChem CID129113001
Molecular FormulaC7H12ClN
Molecular Weight145.63 g/mol
Exact Mass145.07
IUPAC NameN-[(E)-2-chloroprop-1-enyl]butan-2-imine
SMILESCC/C(C)=N/C=C(\C)Cl
InChIInChI=1S/C7H12ClN/c1-4-7(3)9-5-6(2)8/h5H,4H2,1-3H3/b6-5+,9-7+
InChIKeyMXNSXKKFIABMCG-SBIWHPGTSA-N
XLogP2.96
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.63
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-chloroprop-1-enyl]butan-2-imine?
The IUPAC name of N-[(E)-2-chloroprop-1-enyl]butan-2-imine (CID 129113001) is N-[(E)-2-chloroprop-1-enyl]butan-2-imine.
What is the SMILES notation for N-[(E)-2-chloroprop-1-enyl]butan-2-imine?
The canonical SMILES for N-[(E)-2-chloroprop-1-enyl]butan-2-imine is CC/C(C)=N/C=C(\C)Cl.
What is the InChIKey of N-[(E)-2-chloroprop-1-enyl]butan-2-imine?
The InChIKey is MXNSXKKFIABMCG-SBIWHPGTSA-N. The full InChI is InChI=1S/C7H12ClN/c1-4-7(3)9-5-6(2)8/h5H,4H2,1-3H3/b6-5+,9-7+.
What are the key properties of N-[(E)-2-chloroprop-1-enyl]butan-2-imine?
N-[(E)-2-chloroprop-1-enyl]butan-2-imine has a molecular weight of 145.63 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-chloroprop-1-enyl]butan-2-imine is sourced from PubChem (CID 129113001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).