5-[(E)-hydroxyiminomethyl]-2-methoxybenzoic acid

C9H9NO4 — CID 126055980

IUPAC5-[(E)-hydroxyiminomethyl]-2-methoxybenzoic acid
SMILESCOc1ccc(/C=N/O)cc1C(=O)O
InChIInChI=1S/C9H9NO4/c1-14-8-3-2-6(5-10-13)4-7(8)9(11)12/h2-5,13H,1H3,(H,11,12)/b10-5+
InChIKeyWNVNOYCYWNQJKA-BJMVGYQFSA-N
MW195.17 g/mol
LogP1.20
Rot. Bonds3

About 5-[(E)-hydroxyiminomethyl]-2-methoxybenzoic acid

5-[(E)-hydroxyiminomethyl]-2-methoxybenzoic acid (PubChem CID 126055980) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is 5-[(E)-hydroxyiminomethyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[(E)-hydroxyiminomethyl]-2-methoxybenzoic acid
PubChem CID126055980
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name5-[(E)-hydroxyiminomethyl]-2-methoxybenzoic acid
SMILESCOc1ccc(/C=N/O)cc1C(=O)O
InChIInChI=1S/C9H9NO4/c1-14-8-3-2-6(5-10-13)4-7(8)9(11)12/h2-5,13H,1H3,(H,11,12)/b10-5+
InChIKeyWNVNOYCYWNQJKA-BJMVGYQFSA-N
XLogP1.20
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethoxy-5-(hydroxyiminomethyl)benzoic acid
CID 4769996
[4-(hydroxyiminomethyl)-2-methoxyphenyl] acetate
CID 4619738
2-[5-[(E)-hydroxyiminomethyl]-2-methoxyphenoxy]acetic acid
CID 87800721
N-[(3-fluoro-4-methoxyphenyl)methylidene]hydroxylamine
CID 74061800
5-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxybenzoic acid
CID 1274624
methyl 2-methoxy-5-[(E)-methoxyiminomethyl]benzoate
CID 90187627
5-[(Z)-[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxybenzoic acid
CID 94849130
methyl 2-chloro-5-(hydroxyiminomethyl)benzoate
CID 118418732
(NE)-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methylidene]hydroxylamine
CID 135329420
(NZ)-N-[(3-ethoxy-4-methoxyphenyl)methylidene]hydroxylamine
CID 6199793
N-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]methylidene]hydroxylamine
CID 72751377
(NE)-N-[[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]methylidene]hydroxylamine
CID 11380504

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-hydroxyiminomethyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[(E)-hydroxyiminomethyl]-2-methoxybenzoic acid (CID 126055980) is 5-[(E)-hydroxyiminomethyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[(E)-hydroxyiminomethyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[(E)-hydroxyiminomethyl]-2-methoxybenzoic acid is COc1ccc(/C=N/O)cc1C(=O)O.
What is the InChIKey of 5-[(E)-hydroxyiminomethyl]-2-methoxybenzoic acid?
The InChIKey is WNVNOYCYWNQJKA-BJMVGYQFSA-N. The full InChI is InChI=1S/C9H9NO4/c1-14-8-3-2-6(5-10-13)4-7(8)9(11)12/h2-5,13H,1H3,(H,11,12)/b10-5+.
What are the key properties of 5-[(E)-hydroxyiminomethyl]-2-methoxybenzoic acid?
5-[(E)-hydroxyiminomethyl]-2-methoxybenzoic acid has a molecular weight of 195.17 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-hydroxyiminomethyl]-2-methoxybenzoic acid is sourced from PubChem (CID 126055980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).