2-[(4-bromophenoxy)methyl]-N-hydroxy-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide

C18H17BrN4O4 — CID 18173231

IUPAC2-[(4-bromophenoxy)methyl]-N-hydroxy-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
SMILESO=C(NO)C(CCn1nnc2ccccc2c1=O)COc1ccc(Br)cc1
InChIInChI=1S/C18H17BrN4O4/c19-13-5-7-14(8-6-13)27-11-12(17(24)21-26)9-10-23-18(25)15-3-1-2-4-16(15)20-22-23/h1-8,12,26H,9-11H2,(H,21,24)
InChIKeyZCURFDCZLQMRHT-UHFFFAOYSA-N
MW433.26 g/mol
LogP2.14
Rot. Bonds7

About 2-[(4-bromophenoxy)methyl]-N-hydroxy-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide

2-[(4-bromophenoxy)methyl]-N-hydroxy-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide (PubChem CID 18173231) has the molecular formula C18H17BrN4O4 and a molecular weight of 433.26 g/mol. Its IUPAC name is 2-[(4-bromophenoxy)methyl]-N-hydroxy-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide.

Molecular Properties

Compound Name2-[(4-bromophenoxy)methyl]-N-hydroxy-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
PubChem CID18173231
Molecular FormulaC18H17BrN4O4
Molecular Weight433.26 g/mol
Exact Mass432.04
IUPAC Name2-[(4-bromophenoxy)methyl]-N-hydroxy-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
SMILESO=C(NO)C(CCn1nnc2ccccc2c1=O)COc1ccc(Br)cc1
InChIInChI=1S/C18H17BrN4O4/c19-13-5-7-14(8-6-13)27-11-12(17(24)21-26)9-10-23-18(25)15-3-1-2-4-16(15)20-22-23/h1-8,12,26H,9-11H2,(H,21,24)
InChIKeyZCURFDCZLQMRHT-UHFFFAOYSA-N
XLogP2.14
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.26
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

(4-bromophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 34802694
(2S)-2-[[4-[(3-chloro-4-fluorobenzoyl)amino]phenoxy]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 66714986
3-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,2,3-benzotriazin-4-one
CID 24562597
3-[2-(4-methoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one
CID 2714405
N-hydroxy-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 99984183
2-[[4-(4-methoxyphenyl)phenyl]sulfanylmethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 70025453
3-(phenoxymethyl)-1,2,3-benzotriazin-4-one
CID 5300896
4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propoxy]benzonitrile
CID 47038218
N-[(1S)-1-(4-bromophenyl)propyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 7529253
N-(4-bromo-2-fluorophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4901846
(2S,3S)-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
CID 25009770
(2S)-2-[(S)-[4-[(4-ethoxybenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56653384

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenoxy)methyl]-N-hydroxy-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide?
The IUPAC name of 2-[(4-bromophenoxy)methyl]-N-hydroxy-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide (CID 18173231) is 2-[(4-bromophenoxy)methyl]-N-hydroxy-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide.
What is the SMILES notation for 2-[(4-bromophenoxy)methyl]-N-hydroxy-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide?
The canonical SMILES for 2-[(4-bromophenoxy)methyl]-N-hydroxy-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide is O=C(NO)C(CCn1nnc2ccccc2c1=O)COc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenoxy)methyl]-N-hydroxy-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide?
The InChIKey is ZCURFDCZLQMRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O4/c19-13-5-7-14(8-6-13)27-11-12(17(24)21-26)9-10-23-18(25)15-3-1-2-4-16(15)20-22-23/h1-8,12,26H,9-11H2,(H,21,24).
What are the key properties of 2-[(4-bromophenoxy)methyl]-N-hydroxy-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide?
2-[(4-bromophenoxy)methyl]-N-hydroxy-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide has a molecular weight of 433.26 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenoxy)methyl]-N-hydroxy-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide is sourced from PubChem (CID 18173231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).