2-amino-6-bromo-3-chloro-4-methoxycarbonylbenzoic acid

C9H7BrClNO4 — CID 115356891

IUPAC2-amino-6-bromo-3-chloro-4-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1cc(Br)c(C(=O)O)c(N)c1Cl
InChIInChI=1S/C9H7BrClNO4/c1-16-9(15)3-2-4(10)5(8(13)14)7(12)6(3)11/h2H,12H2,1H3,(H,13,14)
InChIKeyPHSMNBBFVGAQJN-UHFFFAOYSA-N
MW308.52 g/mol
LogP2.17
Rot. Bonds2

About 2-amino-6-bromo-3-chloro-4-methoxycarbonylbenzoic acid

2-amino-6-bromo-3-chloro-4-methoxycarbonylbenzoic acid (PubChem CID 115356891) has the molecular formula C9H7BrClNO4 and a molecular weight of 308.52 g/mol. Its IUPAC name is 2-amino-6-bromo-3-chloro-4-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-amino-6-bromo-3-chloro-4-methoxycarbonylbenzoic acid
PubChem CID115356891
Molecular FormulaC9H7BrClNO4
Molecular Weight308.52 g/mol
Exact Mass306.92
IUPAC Name2-amino-6-bromo-3-chloro-4-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1cc(Br)c(C(=O)O)c(N)c1Cl
InChIInChI=1S/C9H7BrClNO4/c1-16-9(15)3-2-4(10)5(8(13)14)7(12)6(3)11/h2H,12H2,1H3,(H,13,14)
InChIKeyPHSMNBBFVGAQJN-UHFFFAOYSA-N
XLogP2.17
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.52
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,4-diamino-5-bromo-2-hydroxybenzoate
CID 23046711
methyl 3,5-dibromo-4-chloro-2-hydroxybenzoate
CID 26369957
methyl 3-bromo-2,5-dichlorobenzoate
CID 57362641
methyl 4-amino-3-bromo-2-chloro-5-formylbenzoate
CID 139334042
dimethyl 5-bromo-4-chlorobenzene-1,3-dicarboxylate
CID 15839798
2-amino-5-bromo-4-chloro-3-methoxybenzoic acid
CID 90257890
methyl 2-amino-5-bromo-6-chloropyridine-3-carboxylate
CID 131521858
methyl 5-bromo-2,4-dichlorobenzoate
CID 75360955
methyl 3-amino-4,5-dichloro-2-hydroxybenzoate
CID 23046751
methyl 5-bromo-2-chloro-3-cyanobenzoate
CID 130748892
ethane;methyl 4-amino-5-bromo-2-fluoro-3-methylbenzoate
CID 176931839
methyl 2-amino-5-bromo-3-chloro-6-fluorobenzoate
CID 130486593

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-bromo-3-chloro-4-methoxycarbonylbenzoic acid?
The IUPAC name of 2-amino-6-bromo-3-chloro-4-methoxycarbonylbenzoic acid (CID 115356891) is 2-amino-6-bromo-3-chloro-4-methoxycarbonylbenzoic acid.
What is the SMILES notation for 2-amino-6-bromo-3-chloro-4-methoxycarbonylbenzoic acid?
The canonical SMILES for 2-amino-6-bromo-3-chloro-4-methoxycarbonylbenzoic acid is COC(=O)c1cc(Br)c(C(=O)O)c(N)c1Cl.
What is the InChIKey of 2-amino-6-bromo-3-chloro-4-methoxycarbonylbenzoic acid?
The InChIKey is PHSMNBBFVGAQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClNO4/c1-16-9(15)3-2-4(10)5(8(13)14)7(12)6(3)11/h2H,12H2,1H3,(H,13,14).
What are the key properties of 2-amino-6-bromo-3-chloro-4-methoxycarbonylbenzoic acid?
2-amino-6-bromo-3-chloro-4-methoxycarbonylbenzoic acid has a molecular weight of 308.52 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-bromo-3-chloro-4-methoxycarbonylbenzoic acid is sourced from PubChem (CID 115356891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).