3-amino-5-(3-chloro-5-methylphenyl)benzoic acid

C14H12ClNO2 — CID 53226705

IUPAC3-amino-5-(3-chloro-5-methylphenyl)benzoic acid
SMILESCc1cc(Cl)cc(-c2cc(N)cc(C(=O)O)c2)c1
InChIInChI=1S/C14H12ClNO2/c1-8-2-9(5-12(15)3-8)10-4-11(14(17)18)7-13(16)6-10/h2-7H,16H2,1H3,(H,17,18)
InChIKeyJORIFZJZCSRQDB-UHFFFAOYSA-N
MW261.71 g/mol
LogP3.60
Rot. Bonds2

About 3-amino-5-(3-chloro-5-methylphenyl)benzoic acid

3-amino-5-(3-chloro-5-methylphenyl)benzoic acid (PubChem CID 53226705) has the molecular formula C14H12ClNO2 and a molecular weight of 261.71 g/mol. Its IUPAC name is 3-amino-5-(3-chloro-5-methylphenyl)benzoic acid.

Molecular Properties

Compound Name3-amino-5-(3-chloro-5-methylphenyl)benzoic acid
PubChem CID53226705
Molecular FormulaC14H12ClNO2
Molecular Weight261.71 g/mol
Exact Mass261.06
IUPAC Name3-amino-5-(3-chloro-5-methylphenyl)benzoic acid
SMILESCc1cc(Cl)cc(-c2cc(N)cc(C(=O)O)c2)c1
InChIInChI=1S/C14H12ClNO2/c1-8-2-9(5-12(15)3-8)10-4-11(14(17)18)7-13(16)6-10/h2-7H,16H2,1H3,(H,17,18)
InChIKeyJORIFZJZCSRQDB-UHFFFAOYSA-N
XLogP3.60
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(3-chloro-5-methylphenyl)benzoic acid?
The IUPAC name of 3-amino-5-(3-chloro-5-methylphenyl)benzoic acid (CID 53226705) is 3-amino-5-(3-chloro-5-methylphenyl)benzoic acid.
What is the SMILES notation for 3-amino-5-(3-chloro-5-methylphenyl)benzoic acid?
The canonical SMILES for 3-amino-5-(3-chloro-5-methylphenyl)benzoic acid is Cc1cc(Cl)cc(-c2cc(N)cc(C(=O)O)c2)c1.
What is the InChIKey of 3-amino-5-(3-chloro-5-methylphenyl)benzoic acid?
The InChIKey is JORIFZJZCSRQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2/c1-8-2-9(5-12(15)3-8)10-4-11(14(17)18)7-13(16)6-10/h2-7H,16H2,1H3,(H,17,18).
What are the key properties of 3-amino-5-(3-chloro-5-methylphenyl)benzoic acid?
3-amino-5-(3-chloro-5-methylphenyl)benzoic acid has a molecular weight of 261.71 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(3-chloro-5-methylphenyl)benzoic acid is sourced from PubChem (CID 53226705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).