N-[(1Z)-3-chlorobuta-1,3-dienyl]methanimine;ethane

C7H12ClN — CID 143262904

IUPACN-[(1Z)-3-chlorobuta-1,3-dienyl]methanimine;ethane
SMILESC=N/C=C\C(=C)Cl.CC
InChIInChI=1S/C5H6ClN.C2H6/c1-5(6)3-4-7-2;1-2/h3-4H,1-2H2;1-2H3/b4-3-;
InChIKeyRPJWUSVINVYUSQ-LNKPDPKZSA-N
MW145.63 g/mol
LogP2.98
Rot. Bonds2

About N-[(1Z)-3-chlorobuta-1,3-dienyl]methanimine;ethane

N-[(1Z)-3-chlorobuta-1,3-dienyl]methanimine;ethane (PubChem CID 143262904) has the molecular formula C7H12ClN and a molecular weight of 145.63 g/mol. Its IUPAC name is N-[(1Z)-3-chlorobuta-1,3-dienyl]methanimine;ethane.

Molecular Properties

Compound NameN-[(1Z)-3-chlorobuta-1,3-dienyl]methanimine;ethane
PubChem CID143262904
Molecular FormulaC7H12ClN
Molecular Weight145.63 g/mol
Exact Mass145.07
IUPAC NameN-[(1Z)-3-chlorobuta-1,3-dienyl]methanimine;ethane
SMILESC=N/C=C\C(=C)Cl.CC
InChIInChI=1S/C5H6ClN.C2H6/c1-5(6)3-4-7-2;1-2/h3-4H,1-2H2;1-2H3/b4-3-;
InChIKeyRPJWUSVINVYUSQ-LNKPDPKZSA-N
XLogP2.98
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 ≤ 52.98
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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Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-3-chlorobuta-1,3-dienyl]methanimine;ethane?
The IUPAC name of N-[(1Z)-3-chlorobuta-1,3-dienyl]methanimine;ethane (CID 143262904) is N-[(1Z)-3-chlorobuta-1,3-dienyl]methanimine;ethane.
What is the SMILES notation for N-[(1Z)-3-chlorobuta-1,3-dienyl]methanimine;ethane?
The canonical SMILES for N-[(1Z)-3-chlorobuta-1,3-dienyl]methanimine;ethane is C=N/C=C\C(=C)Cl.CC.
What is the InChIKey of N-[(1Z)-3-chlorobuta-1,3-dienyl]methanimine;ethane?
The InChIKey is RPJWUSVINVYUSQ-LNKPDPKZSA-N. The full InChI is InChI=1S/C5H6ClN.C2H6/c1-5(6)3-4-7-2;1-2/h3-4H,1-2H2;1-2H3/b4-3-;.
What are the key properties of N-[(1Z)-3-chlorobuta-1,3-dienyl]methanimine;ethane?
N-[(1Z)-3-chlorobuta-1,3-dienyl]methanimine;ethane has a molecular weight of 145.63 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-3-chlorobuta-1,3-dienyl]methanimine;ethane is sourced from PubChem (CID 143262904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).