N-[(1E)-2-chloro-3-methylbuta-1,3-dienyl]-2-methylidenepent-4-en-1-imine

C11H14ClN — CID 129075216

IUPACN-[(1E)-2-chloro-3-methylbuta-1,3-dienyl]-2-methylidenepent-4-en-1-imine
SMILESC=CCC(=C)/C=N/C=C(/Cl)C(=C)C
InChIInChI=1S/C11H14ClN/c1-5-6-10(4)7-13-8-11(12)9(2)3/h5,7-8H,1-2,4,6H2,3H3/b11-8+,13-7+
InChIKeyHMLFJCGVFIPPSE-LPWCVYGASA-N
MW195.69 g/mol
LogP3.85
Rot. Bonds5

About N-[(1E)-2-chloro-3-methylbuta-1,3-dienyl]-2-methylidenepent-4-en-1-imine

N-[(1E)-2-chloro-3-methylbuta-1,3-dienyl]-2-methylidenepent-4-en-1-imine (PubChem CID 129075216) has the molecular formula C11H14ClN and a molecular weight of 195.69 g/mol. Its IUPAC name is N-[(1E)-2-chloro-3-methylbuta-1,3-dienyl]-2-methylidenepent-4-en-1-imine.

Molecular Properties

Compound NameN-[(1E)-2-chloro-3-methylbuta-1,3-dienyl]-2-methylidenepent-4-en-1-imine
PubChem CID129075216
Molecular FormulaC11H14ClN
Molecular Weight195.69 g/mol
Exact Mass195.08
IUPAC NameN-[(1E)-2-chloro-3-methylbuta-1,3-dienyl]-2-methylidenepent-4-en-1-imine
SMILESC=CCC(=C)/C=N/C=C(/Cl)C(=C)C
InChIInChI=1S/C11H14ClN/c1-5-6-10(4)7-13-8-11(12)9(2)3/h5,7-8H,1-2,4,6H2,3H3/b11-8+,13-7+
InChIKeyHMLFJCGVFIPPSE-LPWCVYGASA-N
XLogP3.85
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.69
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1E)-2-chloro-3-methylbuta-1,3-dienyl]-2-methylidenepent-4-en-1-imine?
The IUPAC name of N-[(1E)-2-chloro-3-methylbuta-1,3-dienyl]-2-methylidenepent-4-en-1-imine (CID 129075216) is N-[(1E)-2-chloro-3-methylbuta-1,3-dienyl]-2-methylidenepent-4-en-1-imine.
What is the SMILES notation for N-[(1E)-2-chloro-3-methylbuta-1,3-dienyl]-2-methylidenepent-4-en-1-imine?
The canonical SMILES for N-[(1E)-2-chloro-3-methylbuta-1,3-dienyl]-2-methylidenepent-4-en-1-imine is C=CCC(=C)/C=N/C=C(/Cl)C(=C)C.
What is the InChIKey of N-[(1E)-2-chloro-3-methylbuta-1,3-dienyl]-2-methylidenepent-4-en-1-imine?
The InChIKey is HMLFJCGVFIPPSE-LPWCVYGASA-N. The full InChI is InChI=1S/C11H14ClN/c1-5-6-10(4)7-13-8-11(12)9(2)3/h5,7-8H,1-2,4,6H2,3H3/b11-8+,13-7+.
What are the key properties of N-[(1E)-2-chloro-3-methylbuta-1,3-dienyl]-2-methylidenepent-4-en-1-imine?
N-[(1E)-2-chloro-3-methylbuta-1,3-dienyl]-2-methylidenepent-4-en-1-imine has a molecular weight of 195.69 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-2-chloro-3-methylbuta-1,3-dienyl]-2-methylidenepent-4-en-1-imine is sourced from PubChem (CID 129075216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).