2-[(E)-(1-methylazepan-4-ylidene)amino]oxyacetic acid

C9H16N2O3 — CID 65072763

IUPAC2-[(E)-(1-methylazepan-4-ylidene)amino]oxyacetic acid
SMILESCN1CCC/C(=N\OCC(=O)O)CC1
InChIInChI=1S/C9H16N2O3/c1-11-5-2-3-8(4-6-11)10-14-7-9(12)13/h2-7H2,1H3,(H,12,13)/b10-8+
InChIKeyAWPNTDDGWKCVBQ-CSKARUKUSA-N
MW200.24 g/mol
LogP0.56
Rot. Bonds3

About 2-[(E)-(1-methylazepan-4-ylidene)amino]oxyacetic acid

2-[(E)-(1-methylazepan-4-ylidene)amino]oxyacetic acid (PubChem CID 65072763) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is 2-[(E)-(1-methylazepan-4-ylidene)amino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-(1-methylazepan-4-ylidene)amino]oxyacetic acid
PubChem CID65072763
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name2-[(E)-(1-methylazepan-4-ylidene)amino]oxyacetic acid
SMILESCN1CCC/C(=N\OCC(=O)O)CC1
InChIInChI=1S/C9H16N2O3/c1-11-5-2-3-8(4-6-11)10-14-7-9(12)13/h2-7H2,1H3,(H,12,13)/b10-8+
InChIKeyAWPNTDDGWKCVBQ-CSKARUKUSA-N
XLogP0.56
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 2-[(E)-(1-methylazepan-4-ylidene)amino]oxyacetic acid?
The IUPAC name of 2-[(E)-(1-methylazepan-4-ylidene)amino]oxyacetic acid (CID 65072763) is 2-[(E)-(1-methylazepan-4-ylidene)amino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-(1-methylazepan-4-ylidene)amino]oxyacetic acid?
The canonical SMILES for 2-[(E)-(1-methylazepan-4-ylidene)amino]oxyacetic acid is CN1CCC/C(=N\OCC(=O)O)CC1.
What is the InChIKey of 2-[(E)-(1-methylazepan-4-ylidene)amino]oxyacetic acid?
The InChIKey is AWPNTDDGWKCVBQ-CSKARUKUSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-11-5-2-3-8(4-6-11)10-14-7-9(12)13/h2-7H2,1H3,(H,12,13)/b10-8+.
What are the key properties of 2-[(E)-(1-methylazepan-4-ylidene)amino]oxyacetic acid?
2-[(E)-(1-methylazepan-4-ylidene)amino]oxyacetic acid has a molecular weight of 200.24 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(1-methylazepan-4-ylidene)amino]oxyacetic acid is sourced from PubChem (CID 65072763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).