2-[(Z)-(11-carbamoyl-6H-benzo[b][1]benzazepin-5-ylidene)amino]oxyacetic acid

C17H15N3O4 — CID 89300256

IUPAC2-[(Z)-(11-carbamoyl-6H-benzo[b][1]benzazepin-5-ylidene)amino]oxyacetic acid
SMILESNC(=O)N1c2ccccc2C/C(=N/OCC(=O)O)c2ccccc21
InChIInChI=1S/C17H15N3O4/c18-17(23)20-14-7-3-1-5-11(14)9-13(19-24-10-16(21)22)12-6-2-4-8-15(12)20/h1-8H,9-10H2,(H2,18,23)(H,21,22)/b19-13-
InChIKeyDXXIUNFQLWDYRS-UYRXBGFRSA-N
MW325.32 g/mol
LogP2.26
Rot. Bonds3

About 2-[(Z)-(11-carbamoyl-6H-benzo[b][1]benzazepin-5-ylidene)amino]oxyacetic acid

2-[(Z)-(11-carbamoyl-6H-benzo[b][1]benzazepin-5-ylidene)amino]oxyacetic acid (PubChem CID 89300256) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-[(Z)-(11-carbamoyl-6H-benzo[b][1]benzazepin-5-ylidene)amino]oxyacetic acid.

Molecular Properties

Compound Name2-[(Z)-(11-carbamoyl-6H-benzo[b][1]benzazepin-5-ylidene)amino]oxyacetic acid
PubChem CID89300256
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name2-[(Z)-(11-carbamoyl-6H-benzo[b][1]benzazepin-5-ylidene)amino]oxyacetic acid
SMILESNC(=O)N1c2ccccc2C/C(=N/OCC(=O)O)c2ccccc21
InChIInChI=1S/C17H15N3O4/c18-17(23)20-14-7-3-1-5-11(14)9-13(19-24-10-16(21)22)12-6-2-4-8-15(12)20/h1-8H,9-10H2,(H2,18,23)(H,21,22)/b19-13-
InChIKeyDXXIUNFQLWDYRS-UYRXBGFRSA-N
XLogP2.26
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.26
H-Bond Donors ≤ 52
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-[(Z)-(11-carbamoyl-6H-benzo[b][1]benzazepin-5-ylidene)amino]oxyacetic acid?
The IUPAC name of 2-[(Z)-(11-carbamoyl-6H-benzo[b][1]benzazepin-5-ylidene)amino]oxyacetic acid (CID 89300256) is 2-[(Z)-(11-carbamoyl-6H-benzo[b][1]benzazepin-5-ylidene)amino]oxyacetic acid.
What is the SMILES notation for 2-[(Z)-(11-carbamoyl-6H-benzo[b][1]benzazepin-5-ylidene)amino]oxyacetic acid?
The canonical SMILES for 2-[(Z)-(11-carbamoyl-6H-benzo[b][1]benzazepin-5-ylidene)amino]oxyacetic acid is NC(=O)N1c2ccccc2C/C(=N/OCC(=O)O)c2ccccc21.
What is the InChIKey of 2-[(Z)-(11-carbamoyl-6H-benzo[b][1]benzazepin-5-ylidene)amino]oxyacetic acid?
The InChIKey is DXXIUNFQLWDYRS-UYRXBGFRSA-N. The full InChI is InChI=1S/C17H15N3O4/c18-17(23)20-14-7-3-1-5-11(14)9-13(19-24-10-16(21)22)12-6-2-4-8-15(12)20/h1-8H,9-10H2,(H2,18,23)(H,21,22)/b19-13-.
What are the key properties of 2-[(Z)-(11-carbamoyl-6H-benzo[b][1]benzazepin-5-ylidene)amino]oxyacetic acid?
2-[(Z)-(11-carbamoyl-6H-benzo[b][1]benzazepin-5-ylidene)amino]oxyacetic acid has a molecular weight of 325.32 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(11-carbamoyl-6H-benzo[b][1]benzazepin-5-ylidene)amino]oxyacetic acid is sourced from PubChem (CID 89300256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).