azane;2-methylpenta-1,4-dien-3-one;hydrochloride

C6H12ClNO — CID 174999839

IUPACazane;2-methylpenta-1,4-dien-3-one;hydrochloride
SMILESC=CC(=O)C(=C)C.Cl.N
InChIInChI=1S/C6H8O.ClH.H3N/c1-4-6(7)5(2)3;;/h4H,1-2H2,3H3;1H;1H3
InChIKeyORDASVMTFRUKCP-UHFFFAOYSA-N
MW149.62 g/mol
LogP1.90
Rot. Bonds2

About azane;2-methylpenta-1,4-dien-3-one;hydrochloride

azane;2-methylpenta-1,4-dien-3-one;hydrochloride (PubChem CID 174999839) has the molecular formula C6H12ClNO and a molecular weight of 149.62 g/mol. Its IUPAC name is azane;2-methylpenta-1,4-dien-3-one;hydrochloride.

Molecular Properties

Compound Nameazane;2-methylpenta-1,4-dien-3-one;hydrochloride
PubChem CID174999839
Molecular FormulaC6H12ClNO
Molecular Weight149.62 g/mol
Exact Mass149.06
IUPAC Nameazane;2-methylpenta-1,4-dien-3-one;hydrochloride
SMILESC=CC(=O)C(=C)C.Cl.N
InChIInChI=1S/C6H8O.ClH.H3N/c1-4-6(7)5(2)3;;/h4H,1-2H2,3H3;1H;1H3
InChIKeyORDASVMTFRUKCP-UHFFFAOYSA-N
XLogP1.90
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.62
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azane;2-methylpenta-1,4-dien-3-one;hydrochloride?
The IUPAC name of azane;2-methylpenta-1,4-dien-3-one;hydrochloride (CID 174999839) is azane;2-methylpenta-1,4-dien-3-one;hydrochloride.
What is the SMILES notation for azane;2-methylpenta-1,4-dien-3-one;hydrochloride?
The canonical SMILES for azane;2-methylpenta-1,4-dien-3-one;hydrochloride is C=CC(=O)C(=C)C.Cl.N.
What is the InChIKey of azane;2-methylpenta-1,4-dien-3-one;hydrochloride?
The InChIKey is ORDASVMTFRUKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O.ClH.H3N/c1-4-6(7)5(2)3;;/h4H,1-2H2,3H3;1H;1H3.
What are the key properties of azane;2-methylpenta-1,4-dien-3-one;hydrochloride?
azane;2-methylpenta-1,4-dien-3-one;hydrochloride has a molecular weight of 149.62 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-methylpenta-1,4-dien-3-one;hydrochloride is sourced from PubChem (CID 174999839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).