N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-4-bromo-3-chlorobenzamide

C11H13BrClN3O2 — CID 81307814

IUPACN-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-4-bromo-3-chlorobenzamide
SMILESCCC(NC(=O)c1ccc(Br)c(Cl)c1)/C(N)=N/O
InChIInChI=1S/C11H13BrClN3O2/c1-2-9(10(14)16-18)15-11(17)6-3-4-7(12)8(13)5-6/h3-5,9,18H,2H2,1H3,(H2,14,16)(H,15,17)
InChIKeyXNKWMGFCEQKQES-UHFFFAOYSA-N
MW334.60 g/mol
LogP2.36
Rot. Bonds4

About N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-4-bromo-3-chlorobenzamide

N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-4-bromo-3-chlorobenzamide (PubChem CID 81307814) has the molecular formula C11H13BrClN3O2 and a molecular weight of 334.60 g/mol. Its IUPAC name is N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-4-bromo-3-chlorobenzamide.

Molecular Properties

Compound NameN-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-4-bromo-3-chlorobenzamide
PubChem CID81307814
Molecular FormulaC11H13BrClN3O2
Molecular Weight334.60 g/mol
Exact Mass332.99
IUPAC NameN-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-4-bromo-3-chlorobenzamide
SMILESCCC(NC(=O)c1ccc(Br)c(Cl)c1)/C(N)=N/O
InChIInChI=1S/C11H13BrClN3O2/c1-2-9(10(14)16-18)15-11(17)6-3-4-7(12)8(13)5-6/h3-5,9,18H,2H2,1H3,(H2,14,16)(H,15,17)
InChIKeyXNKWMGFCEQKQES-UHFFFAOYSA-N
XLogP2.36
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.60
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2,5-dibromobenzamide
CID 114375216
N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2-bromo-5-methylbenzamide
CID 81117216
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-bromo-3-chlorobenzamide
CID 124589162
N-(1-amino-1-hydroxyiminobutan-2-yl)quinoline-6-carboxamide
CID 76975214
N-[(1Z)-1-amino-1-hydroxyimino-3-methylbutan-2-yl]-3-bromo-4-chlorobenzamide
CID 107992517
N-(1-amino-1-sulfanylidenebutan-2-yl)-4-bromo-3-methylbenzamide
CID 113396718
N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide
CID 114021714
4-bromo-3-chloro-N-(2-methylbutyl)benzamide
CID 81308083
4-bromo-3-chloro-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 80965532
4-bromo-3-chloro-N-(1-hydroxy-4-methylpentan-2-yl)benzamide
CID 81295056
2-(3-bromo-4-methylanilino)-N'-hydroxybutanimidamide
CID 77028281
4-bromo-3-chloro-N-(1-methoxy-3-methylbutan-2-yl)benzamide
CID 81002884

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-4-bromo-3-chlorobenzamide?
The IUPAC name of N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-4-bromo-3-chlorobenzamide (CID 81307814) is N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-4-bromo-3-chlorobenzamide.
What is the SMILES notation for N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-4-bromo-3-chlorobenzamide?
The canonical SMILES for N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-4-bromo-3-chlorobenzamide is CCC(NC(=O)c1ccc(Br)c(Cl)c1)/C(N)=N/O.
What is the InChIKey of N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-4-bromo-3-chlorobenzamide?
The InChIKey is XNKWMGFCEQKQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClN3O2/c1-2-9(10(14)16-18)15-11(17)6-3-4-7(12)8(13)5-6/h3-5,9,18H,2H2,1H3,(H2,14,16)(H,15,17).
What are the key properties of N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-4-bromo-3-chlorobenzamide?
N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-4-bromo-3-chlorobenzamide has a molecular weight of 334.60 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-4-bromo-3-chlorobenzamide is sourced from PubChem (CID 81307814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).