2-amino-6-[(2-cyanophenoxy)methyl]benzoic acid

C15H12N2O3 — CID 104825344

IUPAC2-amino-6-[(2-cyanophenoxy)methyl]benzoic acid
SMILESN#Cc1ccccc1OCc1cccc(N)c1C(=O)O
InChIInChI=1S/C15H12N2O3/c16-8-10-4-1-2-7-13(10)20-9-11-5-3-6-12(17)14(11)15(18)19/h1-7H,9,17H2,(H,18,19)
InChIKeyKJOMQVJBCSRJFV-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.42
Rot. Bonds4

About 2-amino-6-[(2-cyanophenoxy)methyl]benzoic acid

2-amino-6-[(2-cyanophenoxy)methyl]benzoic acid (PubChem CID 104825344) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-amino-6-[(2-cyanophenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name2-amino-6-[(2-cyanophenoxy)methyl]benzoic acid
PubChem CID104825344
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name2-amino-6-[(2-cyanophenoxy)methyl]benzoic acid
SMILESN#Cc1ccccc1OCc1cccc(N)c1C(=O)O
InChIInChI=1S/C15H12N2O3/c16-8-10-4-1-2-7-13(10)20-9-11-5-3-6-12(17)14(11)15(18)19/h1-7H,9,17H2,(H,18,19)
InChIKeyKJOMQVJBCSRJFV-UHFFFAOYSA-N
XLogP2.42
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-[[2-(hydroxymethyl)phenoxy]methyl]benzoic acid
CID 104825495
2-amino-6-[(2-methylphenoxy)methyl]benzoic acid
CID 104825317
2-amino-6-[(4-cyano-3-fluorophenoxy)methyl]benzoic acid
CID 104825540
2-amino-6-[(2-methylsulfanylphenoxy)methyl]benzoic acid
CID 104825491
(2-cyanophenyl)methyl 2-amino-6-methoxybenzoate
CID 81396523
2-amino-6-[(4-cyano-2-fluorophenyl)methoxy]benzoic acid
CID 107341578
3-[(2-cyanophenoxy)methyl]benzoic acid
CID 24708246
3-amino-4-[(3-cyano-2-fluorophenyl)methoxy]benzoic acid
CID 107118752
5-[(2-cyanophenoxy)methyl]furan-3-carboxylic acid
CID 62269373
(2-cyanophenyl)methyl 2-(2-aminophenoxy)acetate
CID 61321397
2-amino-6-[(2-chloro-3-fluorophenyl)methoxy]benzoic acid
CID 107341591
2-[[2-[2-(2-methylphenyl)ethynyl]phenyl]methoxy]benzonitrile
CID 122386147

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(2-cyanophenoxy)methyl]benzoic acid?
The IUPAC name of 2-amino-6-[(2-cyanophenoxy)methyl]benzoic acid (CID 104825344) is 2-amino-6-[(2-cyanophenoxy)methyl]benzoic acid.
What is the SMILES notation for 2-amino-6-[(2-cyanophenoxy)methyl]benzoic acid?
The canonical SMILES for 2-amino-6-[(2-cyanophenoxy)methyl]benzoic acid is N#Cc1ccccc1OCc1cccc(N)c1C(=O)O.
What is the InChIKey of 2-amino-6-[(2-cyanophenoxy)methyl]benzoic acid?
The InChIKey is KJOMQVJBCSRJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c16-8-10-4-1-2-7-13(10)20-9-11-5-3-6-12(17)14(11)15(18)19/h1-7H,9,17H2,(H,18,19).
What are the key properties of 2-amino-6-[(2-cyanophenoxy)methyl]benzoic acid?
2-amino-6-[(2-cyanophenoxy)methyl]benzoic acid has a molecular weight of 268.27 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(2-cyanophenoxy)methyl]benzoic acid is sourced from PubChem (CID 104825344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).