N-[3-[(4-methylphenyl)methoxyimino]butan-2-ylidene]hydroxylamine

C12H16N2O2 — CID 137187620

IUPACN-[3-[(4-methylphenyl)methoxyimino]butan-2-ylidene]hydroxylamine
SMILESCC(=NO)C(C)=NOCc1ccc(C)cc1
InChIInChI=1S/C12H16N2O2/c1-9-4-6-12(7-5-9)8-16-14-11(3)10(2)13-15/h4-7,15H,8H2,1-3H3
InChIKeyINWHCDITYKMAHW-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.74
Rot. Bonds4

About N-[3-[(4-methylphenyl)methoxyimino]butan-2-ylidene]hydroxylamine

N-[3-[(4-methylphenyl)methoxyimino]butan-2-ylidene]hydroxylamine (PubChem CID 137187620) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is N-[3-[(4-methylphenyl)methoxyimino]butan-2-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[3-[(4-methylphenyl)methoxyimino]butan-2-ylidene]hydroxylamine
PubChem CID137187620
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC NameN-[3-[(4-methylphenyl)methoxyimino]butan-2-ylidene]hydroxylamine
SMILESCC(=NO)C(C)=NOCc1ccc(C)cc1
InChIInChI=1S/C12H16N2O2/c1-9-4-6-12(7-5-9)8-16-14-11(3)10(2)13-15/h4-7,15H,8H2,1-3H3
InChIKeyINWHCDITYKMAHW-UHFFFAOYSA-N
XLogP2.74
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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 N-[3-[(4-methylphenyl)methoxyimino]butan-2-ylidene]hydroxylamine?
The IUPAC name of N-[3-[(4-methylphenyl)methoxyimino]butan-2-ylidene]hydroxylamine (CID 137187620) is N-[3-[(4-methylphenyl)methoxyimino]butan-2-ylidene]hydroxylamine.
What is the SMILES notation for N-[3-[(4-methylphenyl)methoxyimino]butan-2-ylidene]hydroxylamine?
The canonical SMILES for N-[3-[(4-methylphenyl)methoxyimino]butan-2-ylidene]hydroxylamine is CC(=NO)C(C)=NOCc1ccc(C)cc1.
What is the InChIKey of N-[3-[(4-methylphenyl)methoxyimino]butan-2-ylidene]hydroxylamine?
The InChIKey is INWHCDITYKMAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-9-4-6-12(7-5-9)8-16-14-11(3)10(2)13-15/h4-7,15H,8H2,1-3H3.
What are the key properties of N-[3-[(4-methylphenyl)methoxyimino]butan-2-ylidene]hydroxylamine?
N-[3-[(4-methylphenyl)methoxyimino]butan-2-ylidene]hydroxylamine has a molecular weight of 220.27 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-methylphenyl)methoxyimino]butan-2-ylidene]hydroxylamine is sourced from PubChem (CID 137187620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).