5-amino-3-bromo-2-ethylbenzoic acid

C9H10BrNO2 — CID 131259334

IUPAC5-amino-3-bromo-2-ethylbenzoic acid
SMILESCCc1c(Br)cc(N)cc1C(=O)O
InChIInChI=1S/C9H10BrNO2/c1-2-6-7(9(12)13)3-5(11)4-8(6)10/h3-4H,2,11H2,1H3,(H,12,13)
InChIKeyLDYOFNOAJKJZIL-UHFFFAOYSA-N
MW244.09 g/mol
LogP2.29
Rot. Bonds2

About 5-amino-3-bromo-2-ethylbenzoic acid

5-amino-3-bromo-2-ethylbenzoic acid (PubChem CID 131259334) has the molecular formula C9H10BrNO2 and a molecular weight of 244.09 g/mol. Its IUPAC name is 5-amino-3-bromo-2-ethylbenzoic acid.

Molecular Properties

Compound Name5-amino-3-bromo-2-ethylbenzoic acid
PubChem CID131259334
Molecular FormulaC9H10BrNO2
Molecular Weight244.09 g/mol
Exact Mass242.99
IUPAC Name5-amino-3-bromo-2-ethylbenzoic acid
SMILESCCc1c(Br)cc(N)cc1C(=O)O
InChIInChI=1S/C9H10BrNO2/c1-2-6-7(9(12)13)3-5(11)4-8(6)10/h3-4H,2,11H2,1H3,(H,12,13)
InChIKeyLDYOFNOAJKJZIL-UHFFFAOYSA-N
XLogP2.29
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 52.29
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 5-amino-3-bromo-2-ethylbenzoic acid?
The IUPAC name of 5-amino-3-bromo-2-ethylbenzoic acid (CID 131259334) is 5-amino-3-bromo-2-ethylbenzoic acid.
What is the SMILES notation for 5-amino-3-bromo-2-ethylbenzoic acid?
The canonical SMILES for 5-amino-3-bromo-2-ethylbenzoic acid is CCc1c(Br)cc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-3-bromo-2-ethylbenzoic acid?
The InChIKey is LDYOFNOAJKJZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2/c1-2-6-7(9(12)13)3-5(11)4-8(6)10/h3-4H,2,11H2,1H3,(H,12,13).
What are the key properties of 5-amino-3-bromo-2-ethylbenzoic acid?
5-amino-3-bromo-2-ethylbenzoic acid has a molecular weight of 244.09 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-bromo-2-ethylbenzoic acid is sourced from PubChem (CID 131259334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).