4-amino-2-(cyanomethoxy)benzoic acid

C9H8N2O3 — CID 106954874

IUPAC4-amino-2-(cyanomethoxy)benzoic acid
SMILESN#CCOc1cc(N)ccc1C(=O)O
InChIInChI=1S/C9H8N2O3/c10-3-4-14-8-5-6(11)1-2-7(8)9(12)13/h1-2,5H,4,11H2,(H,12,13)
InChIKeyGVSQDTDYVZSGDX-UHFFFAOYSA-N
MW192.17 g/mol
LogP0.87
Rot. Bonds3

About 4-amino-2-(cyanomethoxy)benzoic acid

4-amino-2-(cyanomethoxy)benzoic acid (PubChem CID 106954874) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is 4-amino-2-(cyanomethoxy)benzoic acid.

Molecular Properties

Compound Name4-amino-2-(cyanomethoxy)benzoic acid
PubChem CID106954874
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name4-amino-2-(cyanomethoxy)benzoic acid
SMILESN#CCOc1cc(N)ccc1C(=O)O
InChIInChI=1S/C9H8N2O3/c10-3-4-14-8-5-6(11)1-2-7(8)9(12)13/h1-2,5H,4,11H2,(H,12,13)
InChIKeyGVSQDTDYVZSGDX-UHFFFAOYSA-N
XLogP0.87
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-amino-2-(cyanomethoxy)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-amino-2-methylphenoxy)acetonitrile
CID 43520229
4-amino-2-[(2-cyano-3-pyridinyl)methoxy]benzoic acid
CID 106954817
4-amino-2-nonoxybenzoic acid
CID 106954713
4-amino-2-[2-(2-methoxyethoxy)ethoxy]benzoic acid
CID 104564131
4-amino-2-(3-methylsulfanylpropoxy)benzoic acid
CID 106954863
4-amino-2-(cyclopentylmethoxy)benzoic acid
CID 66321807
5-amino-2-(3-cyanopropoxy)benzoic acid
CID 43380002
4-amino-2-[2-(diethylamino)ethoxy]benzoic acid
CID 56992725
4-amino-2-[(2,6-difluorophenyl)methoxy]benzoic acid
CID 106954932
4-amino-2-[(4-carbamoylphenyl)methoxy]benzoic acid
CID 106954770
5-amino-2-(cyanomethoxy)benzonitrile
CID 61269952
2-chloro-5-(cyanomethoxy)benzoic acid
CID 106500563

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(cyanomethoxy)benzoic acid?
The IUPAC name of 4-amino-2-(cyanomethoxy)benzoic acid (CID 106954874) is 4-amino-2-(cyanomethoxy)benzoic acid.
What is the SMILES notation for 4-amino-2-(cyanomethoxy)benzoic acid?
The canonical SMILES for 4-amino-2-(cyanomethoxy)benzoic acid is N#CCOc1cc(N)ccc1C(=O)O.
What is the InChIKey of 4-amino-2-(cyanomethoxy)benzoic acid?
The InChIKey is GVSQDTDYVZSGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c10-3-4-14-8-5-6(11)1-2-7(8)9(12)13/h1-2,5H,4,11H2,(H,12,13).
What are the key properties of 4-amino-2-(cyanomethoxy)benzoic acid?
4-amino-2-(cyanomethoxy)benzoic acid has a molecular weight of 192.17 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(cyanomethoxy)benzoic acid is sourced from PubChem (CID 106954874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).