3-bromo-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoic acid

C9H8BrNO3 — CID 87388247

IUPAC3-bromo-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoic acid
SMILESC/C(=N\O)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C9H8BrNO3/c1-5(11-14)7-3-2-6(9(12)13)4-8(7)10/h2-4,14H,1H3,(H,12,13)/b11-5+
InChIKeyCZYBPVVFEFHHDN-VZUCSPMQSA-N
MW258.07 g/mol
LogP2.35
Rot. Bonds2

About 3-bromo-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoic acid

3-bromo-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoic acid (PubChem CID 87388247) has the molecular formula C9H8BrNO3 and a molecular weight of 258.07 g/mol. Its IUPAC name is 3-bromo-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoic acid
PubChem CID87388247
Molecular FormulaC9H8BrNO3
Molecular Weight258.07 g/mol
Exact Mass256.97
IUPAC Name3-bromo-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoic acid
SMILESC/C(=N\O)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C9H8BrNO3/c1-5(11-14)7-3-2-6(9(12)13)4-8(7)10/h2-4,14H,1H3,(H,12,13)/b11-5+
InChIKeyCZYBPVVFEFHHDN-VZUCSPMQSA-N
XLogP2.35
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.07
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

2-bromoterephthalic acid;dihydrochloride
CID 175123722
3-bromo-4-(2-oxopropyl)benzoic acid
CID 131211754
2-bromoterephthalic acid;4-chlorophthalic acid
CID 70572370
3-bromo-4-phenoxycarbonylbenzoic acid
CID 139624346
methyl 2-bromo-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoate
CID 52911220
4-bromo-3-propanoylbenzoic acid
CID 118834236
2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 171396123
4-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3-bromobenzoic acid
CID 103242986
acetic acid;terephthalic acid
CID 158530154
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
4-bromo-3-(2-bromopropanoyl)benzoic acid
CID 118845379
3-bromo-4-pentan-3-ylbenzoic acid
CID 83844939

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoic acid (CID 87388247) is 3-bromo-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoic acid is C/C(=N\O)c1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoic acid?
The InChIKey is CZYBPVVFEFHHDN-VZUCSPMQSA-N. The full InChI is InChI=1S/C9H8BrNO3/c1-5(11-14)7-3-2-6(9(12)13)4-8(7)10/h2-4,14H,1H3,(H,12,13)/b11-5+.
What are the key properties of 3-bromo-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoic acid?
3-bromo-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoic acid has a molecular weight of 258.07 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoic acid is sourced from PubChem (CID 87388247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).