(4-methylphenyl) 2-amino-5-bromobenzoate

C14H12BrNO2 — CID 44829016

IUPAC(4-methylphenyl) 2-amino-5-bromobenzoate
SMILESCc1ccc(OC(=O)c2cc(Br)ccc2N)cc1
InChIInChI=1S/C14H12BrNO2/c1-9-2-5-11(6-3-9)18-14(17)12-8-10(15)4-7-13(12)16/h2-8H,16H2,1H3
InChIKeySKXWWWPZAHFWMX-UHFFFAOYSA-N
MW306.16 g/mol
LogP3.56
Rot. Bonds2

About (4-methylphenyl) 2-amino-5-bromobenzoate

(4-methylphenyl) 2-amino-5-bromobenzoate (PubChem CID 44829016) has the molecular formula C14H12BrNO2 and a molecular weight of 306.16 g/mol. Its IUPAC name is (4-methylphenyl) 2-amino-5-bromobenzoate.

Molecular Properties

Compound Name(4-methylphenyl) 2-amino-5-bromobenzoate
PubChem CID44829016
Molecular FormulaC14H12BrNO2
Molecular Weight306.16 g/mol
Exact Mass305.01
IUPAC Name(4-methylphenyl) 2-amino-5-bromobenzoate
SMILESCc1ccc(OC(=O)c2cc(Br)ccc2N)cc1
InChIInChI=1S/C14H12BrNO2/c1-9-2-5-11(6-3-9)18-14(17)12-8-10(15)4-7-13(12)16/h2-8H,16H2,1H3
InChIKeySKXWWWPZAHFWMX-UHFFFAOYSA-N
XLogP3.56
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-amino-5-bromobenzoate?
The IUPAC name of (4-methylphenyl) 2-amino-5-bromobenzoate (CID 44829016) is (4-methylphenyl) 2-amino-5-bromobenzoate.
What is the SMILES notation for (4-methylphenyl) 2-amino-5-bromobenzoate?
The canonical SMILES for (4-methylphenyl) 2-amino-5-bromobenzoate is Cc1ccc(OC(=O)c2cc(Br)ccc2N)cc1.
What is the InChIKey of (4-methylphenyl) 2-amino-5-bromobenzoate?
The InChIKey is SKXWWWPZAHFWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2/c1-9-2-5-11(6-3-9)18-14(17)12-8-10(15)4-7-13(12)16/h2-8H,16H2,1H3.
What are the key properties of (4-methylphenyl) 2-amino-5-bromobenzoate?
(4-methylphenyl) 2-amino-5-bromobenzoate has a molecular weight of 306.16 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-amino-5-bromobenzoate is sourced from PubChem (CID 44829016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).