3-(formamidooxymethyl)benzoic acid

C9H9NO4 — CID 89098280

IUPAC3-(formamidooxymethyl)benzoic acid
SMILESO=CNOCc1cccc(C(=O)O)c1
InChIInChI=1S/C9H9NO4/c11-6-10-14-5-7-2-1-3-8(4-7)9(12)13/h1-4,6H,5H2,(H,10,11)(H,12,13)
InChIKeyIFWLTGDULNOFQN-UHFFFAOYSA-N
MW195.17 g/mol
LogP0.56
Rot. Bonds5

About 3-(formamidooxymethyl)benzoic acid

3-(formamidooxymethyl)benzoic acid (PubChem CID 89098280) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is 3-(formamidooxymethyl)benzoic acid.

Molecular Properties

Compound Name3-(formamidooxymethyl)benzoic acid
PubChem CID89098280
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name3-(formamidooxymethyl)benzoic acid
SMILESO=CNOCc1cccc(C(=O)O)c1
InChIInChI=1S/C9H9NO4/c11-6-10-14-5-7-2-1-3-8(4-7)9(12)13/h1-4,6H,5H2,(H,10,11)(H,12,13)
InChIKeyIFWLTGDULNOFQN-UHFFFAOYSA-N
XLogP0.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(phosphonooxymethyl)benzoic acid
CID 67041186
3-[(4-ethylphenyl)methoxymethyl]benzoic acid
CID 130382133
3-[(2,6-dichlorophenoxy)methyl]benzoic acid
CID 19619632
3-[(4-phenylphenoxy)methyl]benzoic acid
CID 18707489
3-[(2-amino-2-methylpropoxy)methyl]benzoic acid
CID 82353223
3-ethylbenzoic acid;propane
CID 177324794
3-[(2-chloro-4-formylphenoxy)methyl]benzoic acid
CID 883624
3-[(4-ethylphenoxy)methyl]benzoic acid
CID 891200
3-[(3-carbamoylphenoxy)methyl]benzoic acid
CID 24710779
3-[(2-methoxyphenoxy)methyl]benzoic acid
CID 890775
3-[2-(carboxymethylamino)ethyl]benzoic acid
CID 177277751
3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845585

Frequently Asked Questions

What is the IUPAC name of 3-(formamidooxymethyl)benzoic acid?
The IUPAC name of 3-(formamidooxymethyl)benzoic acid (CID 89098280) is 3-(formamidooxymethyl)benzoic acid.
What is the SMILES notation for 3-(formamidooxymethyl)benzoic acid?
The canonical SMILES for 3-(formamidooxymethyl)benzoic acid is O=CNOCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(formamidooxymethyl)benzoic acid?
The InChIKey is IFWLTGDULNOFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c11-6-10-14-5-7-2-1-3-8(4-7)9(12)13/h1-4,6H,5H2,(H,10,11)(H,12,13).
What are the key properties of 3-(formamidooxymethyl)benzoic acid?
3-(formamidooxymethyl)benzoic acid has a molecular weight of 195.17 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(formamidooxymethyl)benzoic acid is sourced from PubChem (CID 89098280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).