4-amino-2-[(2-cyano-3-pyridinyl)methoxy]benzoic acid

C14H11N3O3 — CID 106954817

IUPAC4-amino-2-[(2-cyano-3-pyridinyl)methoxy]benzoic acid
SMILESN#Cc1ncccc1COc1cc(N)ccc1C(=O)O
InChIInChI=1S/C14H11N3O3/c15-7-12-9(2-1-5-17-12)8-20-13-6-10(16)3-4-11(13)14(18)19/h1-6H,8,16H2,(H,18,19)
InChIKeyKALMNTGIUYCZPC-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.81
Rot. Bonds4

About 4-amino-2-[(2-cyano-3-pyridinyl)methoxy]benzoic acid

4-amino-2-[(2-cyano-3-pyridinyl)methoxy]benzoic acid (PubChem CID 106954817) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 4-amino-2-[(2-cyano-3-pyridinyl)methoxy]benzoic acid.

Molecular Properties

Compound Name4-amino-2-[(2-cyano-3-pyridinyl)methoxy]benzoic acid
PubChem CID106954817
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Name4-amino-2-[(2-cyano-3-pyridinyl)methoxy]benzoic acid
SMILESN#Cc1ncccc1COc1cc(N)ccc1C(=O)O
InChIInChI=1S/C14H11N3O3/c15-7-12-9(2-1-5-17-12)8-20-13-6-10(16)3-4-11(13)14(18)19/h1-6H,8,16H2,(H,18,19)
InChIKeyKALMNTGIUYCZPC-UHFFFAOYSA-N
XLogP1.81
TPSA109.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-[(2-cyano-3-pyridinyl)methoxy]benzamide
CID 106955558
3-[(4-aminophenoxy)methyl]pyridine-2-carbonitrile
CID 62889971
3-[(2-acetyl-5-bromophenoxy)methyl]pyridine-2-carbonitrile
CID 102948082
4-amino-2-[(2-methoxyphenyl)methoxy]benzoic acid
CID 106954690
2-[(2-cyano-3-pyridinyl)methoxy]-3-fluorobenzoic acid
CID 115956010
4-amino-2-(cyanomethoxy)benzoic acid
CID 106954874
5-[(2-cyano-3-pyridinyl)methoxy]pyridine-3-carboxylic acid
CID 63852541
3-[(4-amino-2,6-dibromophenoxy)methyl]pyridine-2-carbonitrile
CID 55128345
[2-[(2-cyano-3-pyridinyl)methoxy]-5-methoxyphenyl]boronic acid
CID 104706075
3-[(3-hydroxynaphthalen-2-yl)oxymethyl]pyridine-2-carbonitrile
CID 62894437
4-amino-2-[(2,5-dichlorophenyl)methoxy]benzoic acid
CID 106954818
4-amino-2-[(2,6-difluorophenyl)methoxy]benzoic acid
CID 106954932

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2-cyano-3-pyridinyl)methoxy]benzoic acid?
The IUPAC name of 4-amino-2-[(2-cyano-3-pyridinyl)methoxy]benzoic acid (CID 106954817) is 4-amino-2-[(2-cyano-3-pyridinyl)methoxy]benzoic acid.
What is the SMILES notation for 4-amino-2-[(2-cyano-3-pyridinyl)methoxy]benzoic acid?
The canonical SMILES for 4-amino-2-[(2-cyano-3-pyridinyl)methoxy]benzoic acid is N#Cc1ncccc1COc1cc(N)ccc1C(=O)O.
What is the InChIKey of 4-amino-2-[(2-cyano-3-pyridinyl)methoxy]benzoic acid?
The InChIKey is KALMNTGIUYCZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c15-7-12-9(2-1-5-17-12)8-20-13-6-10(16)3-4-11(13)14(18)19/h1-6H,8,16H2,(H,18,19).
What are the key properties of 4-amino-2-[(2-cyano-3-pyridinyl)methoxy]benzoic acid?
4-amino-2-[(2-cyano-3-pyridinyl)methoxy]benzoic acid has a molecular weight of 269.26 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2-cyano-3-pyridinyl)methoxy]benzoic acid is sourced from PubChem (CID 106954817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).