(3Z)-3-hydroxyimino-4-[methyl(pentyl)amino]butan-2-one;hydrochloride

C10H21ClN2O2 — CID 23332854

IUPAC(3Z)-3-hydroxyimino-4-[methyl(pentyl)amino]butan-2-one;hydrochloride
SMILESCCCCCN(C)C/C(=N/O)C(C)=O.Cl
InChIInChI=1S/C10H20N2O2.ClH/c1-4-5-6-7-12(3)8-10(11-14)9(2)13;/h14H,4-8H2,1-3H3;1H/b11-10-;
InChIKeyNPZFTFUXSQQEPE-GMFCBQQYSA-N
MW236.74 g/mol
LogP1.95
Rot. Bonds7

About (3Z)-3-hydroxyimino-4-[methyl(pentyl)amino]butan-2-one;hydrochloride

(3Z)-3-hydroxyimino-4-[methyl(pentyl)amino]butan-2-one;hydrochloride (PubChem CID 23332854) has the molecular formula C10H21ClN2O2 and a molecular weight of 236.74 g/mol. Its IUPAC name is (3Z)-3-hydroxyimino-4-[methyl(pentyl)amino]butan-2-one;hydrochloride.

Molecular Properties

Compound Name(3Z)-3-hydroxyimino-4-[methyl(pentyl)amino]butan-2-one;hydrochloride
PubChem CID23332854
Molecular FormulaC10H21ClN2O2
Molecular Weight236.74 g/mol
Exact Mass236.13
IUPAC Name(3Z)-3-hydroxyimino-4-[methyl(pentyl)amino]butan-2-one;hydrochloride
SMILESCCCCCN(C)C/C(=N/O)C(C)=O.Cl
InChIInChI=1S/C10H20N2O2.ClH/c1-4-5-6-7-12(3)8-10(11-14)9(2)13;/h14H,4-8H2,1-3H3;1H/b11-10-;
InChIKeyNPZFTFUXSQQEPE-GMFCBQQYSA-N
XLogP1.95
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.74
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-hydroxyimino-4-[methyl(pentyl)amino]butan-2-one;hydrochloride?
The IUPAC name of (3Z)-3-hydroxyimino-4-[methyl(pentyl)amino]butan-2-one;hydrochloride (CID 23332854) is (3Z)-3-hydroxyimino-4-[methyl(pentyl)amino]butan-2-one;hydrochloride.
What is the SMILES notation for (3Z)-3-hydroxyimino-4-[methyl(pentyl)amino]butan-2-one;hydrochloride?
The canonical SMILES for (3Z)-3-hydroxyimino-4-[methyl(pentyl)amino]butan-2-one;hydrochloride is CCCCCN(C)C/C(=N/O)C(C)=O.Cl.
What is the InChIKey of (3Z)-3-hydroxyimino-4-[methyl(pentyl)amino]butan-2-one;hydrochloride?
The InChIKey is NPZFTFUXSQQEPE-GMFCBQQYSA-N. The full InChI is InChI=1S/C10H20N2O2.ClH/c1-4-5-6-7-12(3)8-10(11-14)9(2)13;/h14H,4-8H2,1-3H3;1H/b11-10-;.
What are the key properties of (3Z)-3-hydroxyimino-4-[methyl(pentyl)amino]butan-2-one;hydrochloride?
(3Z)-3-hydroxyimino-4-[methyl(pentyl)amino]butan-2-one;hydrochloride has a molecular weight of 236.74 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-hydroxyimino-4-[methyl(pentyl)amino]butan-2-one;hydrochloride is sourced from PubChem (CID 23332854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).