4-(methoxyamino)benzoic acid

C8H9NO3 — CID 58668568

IUPAC4-(methoxyamino)benzoic acid
SMILESCONc1ccc(C(=O)O)cc1
InChIInChI=1S/C8H9NO3/c1-12-9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)
InChIKeyINIWYWUVSFUPHM-UHFFFAOYSA-N
MW167.16 g/mol
LogP1.36
Rot. Bonds3

About 4-(methoxyamino)benzoic acid

4-(methoxyamino)benzoic acid (PubChem CID 58668568) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 4-(methoxyamino)benzoic acid.

Molecular Properties

Compound Name4-(methoxyamino)benzoic acid
PubChem CID58668568
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name4-(methoxyamino)benzoic acid
SMILESCONc1ccc(C(=O)O)cc1
InChIInChI=1S/C8H9NO3/c1-12-9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)
InChIKeyINIWYWUVSFUPHM-UHFFFAOYSA-N
XLogP1.36
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
CID 67391169
CID 67391169
4-[(2-methoxy-2-oxoethyl)amino]benzoic acid
CID 898305
terephthalic acid
CID 160582437
4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid
CID 170457455
acetic acid;terephthalic acid
CID 158530154
4-(oxidoamino)benzoic acid
CID 54746218
4-(prop-2-ynoxyamino)benzoic acid
CID 130689659
4-(2-methoxypropan-2-yl)benzoic acid
CID 18174432
4-anilinooxycarbonylbenzoic acid
CID 154089254
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583

Frequently Asked Questions

What is the IUPAC name of 4-(methoxyamino)benzoic acid?
The IUPAC name of 4-(methoxyamino)benzoic acid (CID 58668568) is 4-(methoxyamino)benzoic acid.
What is the SMILES notation for 4-(methoxyamino)benzoic acid?
The canonical SMILES for 4-(methoxyamino)benzoic acid is CONc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(methoxyamino)benzoic acid?
The InChIKey is INIWYWUVSFUPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-12-9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11).
What are the key properties of 4-(methoxyamino)benzoic acid?
4-(methoxyamino)benzoic acid has a molecular weight of 167.16 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxyamino)benzoic acid is sourced from PubChem (CID 58668568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).