2-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]benzohydrazide

C17H14BrN3O4 — CID 9037782

IUPAC2-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]benzohydrazide
SMILESO=C(C[C@H]1Oc2ccccc2NC1=O)NNC(=O)c1ccccc1Br
InChIInChI=1S/C17H14BrN3O4/c18-11-6-2-1-5-10(11)16(23)21-20-15(22)9-14-17(24)19-12-7-3-4-8-13(12)25-14/h1-8,14H,9H2,(H,19,24)(H,20,22)(H,21,23)/t14-/m1/s1
InChIKeyXLBBSTZMWQECAD-CQSZACIVSA-N
MW404.22 g/mol
LogP2.00
Rot. Bonds3

About 2-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]benzohydrazide

2-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]benzohydrazide (PubChem CID 9037782) has the molecular formula C17H14BrN3O4 and a molecular weight of 404.22 g/mol. Its IUPAC name is 2-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]benzohydrazide.

Molecular Properties

Compound Name2-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]benzohydrazide
PubChem CID9037782
Molecular FormulaC17H14BrN3O4
Molecular Weight404.22 g/mol
Exact Mass403.02
IUPAC Name2-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]benzohydrazide
SMILESO=C(C[C@H]1Oc2ccccc2NC1=O)NNC(=O)c1ccccc1Br
InChIInChI=1S/C17H14BrN3O4/c18-11-6-2-1-5-10(11)16(23)21-20-15(22)9-14-17(24)19-12-7-3-4-8-13(12)25-14/h1-8,14H,9H2,(H,19,24)(H,20,22)(H,21,23)/t14-/m1/s1
InChIKeyXLBBSTZMWQECAD-CQSZACIVSA-N
XLogP2.00
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.22
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiophene-2-carbohydrazide
CID 9154710
N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]-1,3-benzodioxole-5-carbohydrazide
CID 9273964
N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]cyclohexanecarbohydrazide
CID 9327309
N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetohydrazide
CID 9374032
1-(4-chlorophenyl)-3-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea
CID 9317377
1-(2-fluorophenyl)-3-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea
CID 9278321
1-(2-fluorophenyl)-3-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea
CID 9278323
1-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]-3-pentylthiourea
CID 9187878
N-(2,3-dimethylphenyl)-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 20881627
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9185599
N',N'-dibenzyl-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetohydrazide
CID 9226903
N-(4-methylpiperazin-1-yl)-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]benzohydrazide?
The IUPAC name of 2-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]benzohydrazide (CID 9037782) is 2-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]benzohydrazide.
What is the SMILES notation for 2-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]benzohydrazide?
The canonical SMILES for 2-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]benzohydrazide is O=C(C[C@H]1Oc2ccccc2NC1=O)NNC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]benzohydrazide?
The InChIKey is XLBBSTZMWQECAD-CQSZACIVSA-N. The full InChI is InChI=1S/C17H14BrN3O4/c18-11-6-2-1-5-10(11)16(23)21-20-15(22)9-14-17(24)19-12-7-3-4-8-13(12)25-14/h1-8,14H,9H2,(H,19,24)(H,20,22)(H,21,23)/t14-/m1/s1.
What are the key properties of 2-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]benzohydrazide?
2-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]benzohydrazide has a molecular weight of 404.22 g/mol, XLogP of 2.00, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]benzohydrazide is sourced from PubChem (CID 9037782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).