2-aminooxy-5-[(4-chlorophenyl)methyl]benzoic acid

C14H12ClNO3 — CID 90988017

IUPAC2-aminooxy-5-[(4-chlorophenyl)methyl]benzoic acid
SMILESNOc1ccc(Cc2ccc(Cl)cc2)cc1C(=O)O
InChIInChI=1S/C14H12ClNO3/c15-11-4-1-9(2-5-11)7-10-3-6-13(19-16)12(8-10)14(17)18/h1-6,8H,7,16H2,(H,17,18)
InChIKeyLKYWXMKZOGDRBR-UHFFFAOYSA-N
MW277.71 g/mol
LogP2.88
Rot. Bonds4

About 2-aminooxy-5-[(4-chlorophenyl)methyl]benzoic acid

2-aminooxy-5-[(4-chlorophenyl)methyl]benzoic acid (PubChem CID 90988017) has the molecular formula C14H12ClNO3 and a molecular weight of 277.71 g/mol. Its IUPAC name is 2-aminooxy-5-[(4-chlorophenyl)methyl]benzoic acid.

Molecular Properties

Compound Name2-aminooxy-5-[(4-chlorophenyl)methyl]benzoic acid
PubChem CID90988017
Molecular FormulaC14H12ClNO3
Molecular Weight277.71 g/mol
Exact Mass277.05
IUPAC Name2-aminooxy-5-[(4-chlorophenyl)methyl]benzoic acid
SMILESNOc1ccc(Cc2ccc(Cl)cc2)cc1C(=O)O
InChIInChI=1S/C14H12ClNO3/c15-11-4-1-9(2-5-11)7-10-3-6-13(19-16)12(8-10)14(17)18/h1-6,8H,7,16H2,(H,17,18)
InChIKeyLKYWXMKZOGDRBR-UHFFFAOYSA-N
XLogP2.88
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.88
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

2-amino-5-benzylbenzoic acid
CID 23538086
2-(4-aminophenoxy)-5-[[4-(4-aminophenoxy)-3-carboxyphenyl]methyl]benzoic acid
CID 18381152
2-aminooxy-5-methylbenzoic acid
CID 154678313
3-[(4-chlorophenyl)methyl]benzoic acid
CID 116927110
4-[(4-carboxy-3-chlorophenyl)methyl]-2-chlorobenzoic acid
CID 19980721
2-amino-4-[(4-amino-3-carboxyphenyl)methyl]benzoic acid
CID 928521
2-[(4-chlorophenyl)methoxy]-5-methoxybenzoic acid
CID 43212927
4-benzyl-2-chlorobenzoic acid
CID 150746352
5-chloro-2-propoxybenzoic acid;tungsten
CID 58176462
2-amino-5-(2,4-dichlorophenoxy)terephthalic acid
CID 771613
5-[(4-chloro-2-methylphenoxy)methyl]-2-methoxybenzoic acid
CID 65339281
5-amino-2-(2,4-dichlorophenoxy)benzoic acid
CID 54888100

Frequently Asked Questions

What is the IUPAC name of 2-aminooxy-5-[(4-chlorophenyl)methyl]benzoic acid?
The IUPAC name of 2-aminooxy-5-[(4-chlorophenyl)methyl]benzoic acid (CID 90988017) is 2-aminooxy-5-[(4-chlorophenyl)methyl]benzoic acid.
What is the SMILES notation for 2-aminooxy-5-[(4-chlorophenyl)methyl]benzoic acid?
The canonical SMILES for 2-aminooxy-5-[(4-chlorophenyl)methyl]benzoic acid is NOc1ccc(Cc2ccc(Cl)cc2)cc1C(=O)O.
What is the InChIKey of 2-aminooxy-5-[(4-chlorophenyl)methyl]benzoic acid?
The InChIKey is LKYWXMKZOGDRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3/c15-11-4-1-9(2-5-11)7-10-3-6-13(19-16)12(8-10)14(17)18/h1-6,8H,7,16H2,(H,17,18).
What are the key properties of 2-aminooxy-5-[(4-chlorophenyl)methyl]benzoic acid?
2-aminooxy-5-[(4-chlorophenyl)methyl]benzoic acid has a molecular weight of 277.71 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminooxy-5-[(4-chlorophenyl)methyl]benzoic acid is sourced from PubChem (CID 90988017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).