(E)-3-chloro-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine

C9H14ClN — CID 168972432

IUPAC(E)-3-chloro-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine
SMILESCC/C=C(C)/N=C/C=C(\C)Cl
InChIInChI=1S/C9H14ClN/c1-4-5-9(3)11-7-6-8(2)10/h5-7H,4H2,1-3H3/b8-6+,9-5+,11-7+
InChIKeyIVCYCWWKNAEYLW-XZIBTOCTSA-N
MW171.67 g/mol
LogP3.51
Rot. Bonds3

About (E)-3-chloro-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine

(E)-3-chloro-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine (PubChem CID 168972432) has the molecular formula C9H14ClN and a molecular weight of 171.67 g/mol. Its IUPAC name is (E)-3-chloro-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine.

Molecular Properties

Compound Name(E)-3-chloro-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine
PubChem CID168972432
Molecular FormulaC9H14ClN
Molecular Weight171.67 g/mol
Exact Mass171.08
IUPAC Name(E)-3-chloro-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine
SMILESCC/C=C(C)/N=C/C=C(\C)Cl
InChIInChI=1S/C9H14ClN/c1-4-5-9(3)11-7-6-8(2)10/h5-7H,4H2,1-3H3/b8-6+,9-5+,11-7+
InChIKeyIVCYCWWKNAEYLW-XZIBTOCTSA-N
XLogP3.51
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.67
LogP ≤ 53.51
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

(E)-3-chloro-N-[(E)-1,1,1-trifluorohex-2-en-2-yl]but-2-en-1-imine
CID 171557687
(E)-2-fluoro-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine
CID 168972321
N-pent-2-en-3-ylethanimine
CID 20761973
N-[(Z)-hex-2-en-3-yl]ethanimine
CID 88983405
(E)-2-chloro-N-methylpent-2-en-1-imine
CID 89029025
(Z)-N-but-1-en-2-ylbut-2-en-1-imine
CID 89097771
N-[(Z)-pent-2-en-3-yl]ethanimine
CID 89115805
N-[(Z)-pent-2-en-2-yl]ethanimine
CID 89204366
2-methyl-4H-azepine
CID 89211342
N-[(Z)-pent-2-en-2-yl]prop-2-en-1-imine
CID 89294937
N-[(Z)-pent-2-en-2-yl]butan-1-imine
CID 90048520
N-[(E)-hept-3-en-3-yl]ethanimine
CID 91120410

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine?
The IUPAC name of (E)-3-chloro-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine (CID 168972432) is (E)-3-chloro-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine.
What is the SMILES notation for (E)-3-chloro-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine?
The canonical SMILES for (E)-3-chloro-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine is CC/C=C(C)/N=C/C=C(\C)Cl.
What is the InChIKey of (E)-3-chloro-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine?
The InChIKey is IVCYCWWKNAEYLW-XZIBTOCTSA-N. The full InChI is InChI=1S/C9H14ClN/c1-4-5-9(3)11-7-6-8(2)10/h5-7H,4H2,1-3H3/b8-6+,9-5+,11-7+.
What are the key properties of (E)-3-chloro-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine?
(E)-3-chloro-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine has a molecular weight of 171.67 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine is sourced from PubChem (CID 168972432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).