N-(carboxymethyl)-1-phenylmethanimine oxide

C9H9NO3 — CID 13317486

IUPACN-(carboxymethyl)-1-phenylmethanimine oxide
SMILESO=C(O)C/[N+]([O-])=C/c1ccccc1
InChIInChI=1S/C9H9NO3/c11-9(12)7-10(13)6-8-4-2-1-3-5-8/h1-6H,7H2,(H,11,12)/b10-6-
InChIKeyMOVBFZKCLSOWSD-POHAHGRESA-N
MW179.17 g/mol
LogP0.70
Rot. Bonds3

About N-(carboxymethyl)-1-phenylmethanimine oxide

N-(carboxymethyl)-1-phenylmethanimine oxide (PubChem CID 13317486) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is N-(carboxymethyl)-1-phenylmethanimine oxide.

Molecular Properties

Compound NameN-(carboxymethyl)-1-phenylmethanimine oxide
PubChem CID13317486
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC NameN-(carboxymethyl)-1-phenylmethanimine oxide
SMILESO=C(O)C/[N+]([O-])=C/c1ccccc1
InChIInChI=1S/C9H9NO3/c11-9(12)7-10(13)6-8-4-2-1-3-5-8/h1-6H,7H2,(H,11,12)/b10-6-
InChIKeyMOVBFZKCLSOWSD-POHAHGRESA-N
XLogP0.70
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of N-(carboxymethyl)-1-phenylmethanimine oxide?
The IUPAC name of N-(carboxymethyl)-1-phenylmethanimine oxide (CID 13317486) is N-(carboxymethyl)-1-phenylmethanimine oxide.
What is the SMILES notation for N-(carboxymethyl)-1-phenylmethanimine oxide?
The canonical SMILES for N-(carboxymethyl)-1-phenylmethanimine oxide is O=C(O)C/[N+]([O-])=C/c1ccccc1.
What is the InChIKey of N-(carboxymethyl)-1-phenylmethanimine oxide?
The InChIKey is MOVBFZKCLSOWSD-POHAHGRESA-N. The full InChI is InChI=1S/C9H9NO3/c11-9(12)7-10(13)6-8-4-2-1-3-5-8/h1-6H,7H2,(H,11,12)/b10-6-.
What are the key properties of N-(carboxymethyl)-1-phenylmethanimine oxide?
N-(carboxymethyl)-1-phenylmethanimine oxide has a molecular weight of 179.17 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(carboxymethyl)-1-phenylmethanimine oxide is sourced from PubChem (CID 13317486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).