N-(3-chlorobuta-1,3-dienyl)butan-2-imine

C8H12ClN — CID 123477006

IUPACN-(3-chlorobuta-1,3-dienyl)butan-2-imine
SMILESC=C(Cl)C=C/N=C(\C)CC
InChIInChI=1S/C8H12ClN/c1-4-8(3)10-6-5-7(2)9/h5-6H,2,4H2,1,3H3/b6-5?,10-8+
InChIKeyIZCKBLKRCOLUSA-MXHPCRDXSA-N
MW157.64 g/mol
LogP3.12
Rot. Bonds3

About N-(3-chlorobuta-1,3-dienyl)butan-2-imine

N-(3-chlorobuta-1,3-dienyl)butan-2-imine (PubChem CID 123477006) has the molecular formula C8H12ClN and a molecular weight of 157.64 g/mol. Its IUPAC name is N-(3-chlorobuta-1,3-dienyl)butan-2-imine.

Molecular Properties

Compound NameN-(3-chlorobuta-1,3-dienyl)butan-2-imine
PubChem CID123477006
Molecular FormulaC8H12ClN
Molecular Weight157.64 g/mol
Exact Mass157.07
IUPAC NameN-(3-chlorobuta-1,3-dienyl)butan-2-imine
SMILESC=C(Cl)C=C/N=C(\C)CC
InChIInChI=1S/C8H12ClN/c1-4-8(3)10-6-5-7(2)9/h5-6H,2,4H2,1,3H3/b6-5?,10-8+
InChIKeyIZCKBLKRCOLUSA-MXHPCRDXSA-N
XLogP3.12
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.64
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

butan-2-one N-(buta-1,3-dienyl)imine
CID 129873688
propan-2-one N-(buta-1,3-dienyl)imine
CID 129873715
N-[(1Z)-buta-1,3-dienyl]-3-fluorobutan-2-imine
CID 142996717
N-[(Z)-prop-1-enyl]butan-2-imine
CID 11126202
(2E)-N-(Prop-1-en-1-yl)butan-2-imine
CID 71349500
N-[(E)-prop-1-enyl]butan-2-imine
CID 87071406
N-[(1E)-2-chlorobuta-1,3-dienyl]propan-2-imine
CID 88999115
N-[(1Z)-buta-1,3-dienyl]ethanimidoyl chloride
CID 89056970
N-[(Z)-prop-1-enyl]ethanimidoyl chloride
CID 117665170
N-[(1Z)-buta-1,3-dienyl]propan-2-imine
CID 118097887
N-[(1E)-1-chlorobuta-1,3-dienyl]propan-2-imine
CID 126748852
N-[(E)-2-chloroprop-1-enyl]butan-2-imine
CID 129113001

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorobuta-1,3-dienyl)butan-2-imine?
The IUPAC name of N-(3-chlorobuta-1,3-dienyl)butan-2-imine (CID 123477006) is N-(3-chlorobuta-1,3-dienyl)butan-2-imine.
What is the SMILES notation for N-(3-chlorobuta-1,3-dienyl)butan-2-imine?
The canonical SMILES for N-(3-chlorobuta-1,3-dienyl)butan-2-imine is C=C(Cl)C=C/N=C(\C)CC.
What is the InChIKey of N-(3-chlorobuta-1,3-dienyl)butan-2-imine?
The InChIKey is IZCKBLKRCOLUSA-MXHPCRDXSA-N. The full InChI is InChI=1S/C8H12ClN/c1-4-8(3)10-6-5-7(2)9/h5-6H,2,4H2,1,3H3/b6-5?,10-8+.
What are the key properties of N-(3-chlorobuta-1,3-dienyl)butan-2-imine?
N-(3-chlorobuta-1,3-dienyl)butan-2-imine has a molecular weight of 157.64 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorobuta-1,3-dienyl)butan-2-imine is sourced from PubChem (CID 123477006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).