N-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide;2,2,2-trifluoroacetic acid

C12H13F3N2O5 — CID 122438006

IUPACN-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide;2,2,2-trifluoroacetic acid
SMILESC1COC2=C(CN1)C=CC(=C2)C(=O)NO.C(=O)(C(F)(F)F)O
InChIInChI=1S/C10H12N2O3.C2HF3O2/c13-10(12-14)7-1-2-8-6-11-3-4-15-9(8)5-7;3-2(4,5)1(6)7/h1-2,5,11,14H,3-4,6H2,(H,12,13);(H,6,7)
InChIKeyZQFDGMMTNJTQIF-UHFFFAOYSA-N
MW322.24 g/mol
LogP—
Rot. Bonds1

About N-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide;2,2,2-trifluoroacetic acid

N-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 122438006) has the molecular formula C12H13F3N2O5 and a molecular weight of 322.24 g/mol. Its IUPAC name is N-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID122438006
Molecular FormulaC12H13F3N2O5
Molecular Weight322.24 g/mol
Exact Mass322.08
IUPAC NameN-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide;2,2,2-trifluoroacetic acid
SMILESC1COC2=C(CN1)C=CC(=C2)C(=O)NO.C(=O)(C(F)(F)F)O
InChIInChI=1S/C10H12N2O3.C2HF3O2/c13-10(12-14)7-1-2-8-6-11-3-4-15-9(8)5-7;3-2(4,5)1(6)7/h1-2,5,11,14H,3-4,6H2,(H,12,13);(H,6,7)
InChIKeyZQFDGMMTNJTQIF-UHFFFAOYSA-N
XLogP—
TPSA108.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms22
Complexity318

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide;2,2,2-trifluoroacetic acid (CID 122438006) is N-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide;2,2,2-trifluoroacetic acid is C1COC2=C(CN1)C=CC(=C2)C(=O)NO.C(=O)(C(F)(F)F)O.
What is the InChIKey of N-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZQFDGMMTNJTQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3.C2HF3O2/c13-10(12-14)7-1-2-8-6-11-3-4-15-9(8)5-7;3-2(4,5)1(6)7/h1-2,5,11,14H,3-4,6H2,(H,12,13);(H,6,7).
What are the key properties of N-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide;2,2,2-trifluoroacetic acid?
N-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 322.24 g/mol, XLogP of not available, 1 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122438006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).