1-(2-but-3-ynylphenyl)-N-methylmethanimine oxide

C12H13NO — CID 42628277

IUPAC1-(2-but-3-ynylphenyl)-N-methylmethanimine oxide
SMILESC#CCCc1ccccc1/C=[N+](/C)[O-]
InChIInChI=1S/C12H13NO/c1-3-4-7-11-8-5-6-9-12(11)10-13(2)14/h1,5-6,8-10H,4,7H2,2H3/b13-10-
InChIKeyFBCSOHBXAFPZNH-RAXLEYEMSA-N
MW187.24 g/mol
LogP1.81
Rot. Bonds3

About 1-(2-but-3-ynylphenyl)-N-methylmethanimine oxide

1-(2-but-3-ynylphenyl)-N-methylmethanimine oxide (PubChem CID 42628277) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 1-(2-but-3-ynylphenyl)-N-methylmethanimine oxide.

Molecular Properties

Compound Name1-(2-but-3-ynylphenyl)-N-methylmethanimine oxide
PubChem CID42628277
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name1-(2-but-3-ynylphenyl)-N-methylmethanimine oxide
SMILESC#CCCc1ccccc1/C=[N+](/C)[O-]
InChIInChI=1S/C12H13NO/c1-3-4-7-11-8-5-6-9-12(11)10-13(2)14/h1,5-6,8-10H,4,7H2,2H3/b13-10-
InChIKeyFBCSOHBXAFPZNH-RAXLEYEMSA-N
XLogP1.81
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-but-3-ynylphenyl)-N-methylmethanimine oxide?
The IUPAC name of 1-(2-but-3-ynylphenyl)-N-methylmethanimine oxide (CID 42628277) is 1-(2-but-3-ynylphenyl)-N-methylmethanimine oxide.
What is the SMILES notation for 1-(2-but-3-ynylphenyl)-N-methylmethanimine oxide?
The canonical SMILES for 1-(2-but-3-ynylphenyl)-N-methylmethanimine oxide is C#CCCc1ccccc1/C=[N+](/C)[O-].
What is the InChIKey of 1-(2-but-3-ynylphenyl)-N-methylmethanimine oxide?
The InChIKey is FBCSOHBXAFPZNH-RAXLEYEMSA-N. The full InChI is InChI=1S/C12H13NO/c1-3-4-7-11-8-5-6-9-12(11)10-13(2)14/h1,5-6,8-10H,4,7H2,2H3/b13-10-.
What are the key properties of 1-(2-but-3-ynylphenyl)-N-methylmethanimine oxide?
1-(2-but-3-ynylphenyl)-N-methylmethanimine oxide has a molecular weight of 187.24 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-but-3-ynylphenyl)-N-methylmethanimine oxide is sourced from PubChem (CID 42628277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).