3,5-dibromo-4-(methylamino)benzoic acid

C8H7Br2NO2 — CID 170560173

IUPAC3,5-dibromo-4-(methylamino)benzoic acid
SMILESCNc1c(Br)cc(C(=O)O)cc1Br
InChIInChI=1S/C8H7Br2NO2/c1-11-7-5(9)2-4(8(12)13)3-6(7)10/h2-3,11H,1H3,(H,12,13)
InChIKeyHVLACWDNYPVQSX-UHFFFAOYSA-N
MW308.96 g/mol
LogP2.95
Rot. Bonds2

About 3,5-dibromo-4-(methylamino)benzoic acid

3,5-dibromo-4-(methylamino)benzoic acid (PubChem CID 170560173) has the molecular formula C8H7Br2NO2 and a molecular weight of 308.96 g/mol. Its IUPAC name is 3,5-dibromo-4-(methylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-4-(methylamino)benzoic acid
PubChem CID170560173
Molecular FormulaC8H7Br2NO2
Molecular Weight308.96 g/mol
Exact Mass306.88
IUPAC Name3,5-dibromo-4-(methylamino)benzoic acid
SMILESCNc1c(Br)cc(C(=O)O)cc1Br
InChIInChI=1S/C8H7Br2NO2/c1-11-7-5(9)2-4(8(12)13)3-6(7)10/h2-3,11H,1H3,(H,12,13)
InChIKeyHVLACWDNYPVQSX-UHFFFAOYSA-N
XLogP2.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.96
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(methylamino)benzene-1,3,5-tricarboxylic acid
CID 175012776
3-bromo-4-ethenyl-5-(methylamino)benzoic acid
CID 169191138
3-bromo-4-(carbamothioylamino)-5-methylbenzoic acid
CID 169357062
3-borono-5-bromo-4-fluorobenzoic acid
CID 44558169
4-(methylamino)-3,5-dinitrobenzoic acid
CID 3533426
3,4-dibromo-5-methoxybenzoic acid
CID 171002426
3,5-dibromo-4-propan-2-yloxybenzoic acid
CID 67041563
3,4-dibromo-5-chlorobenzoic acid
CID 81429193
3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoic acid
CID 168537836
4-[(4-acetyloxy-3,5-dibromobenzoyl)amino]-3-bromo-5-methylbenzoic acid
CID 175057658
3-amino-5-bromo-4-tert-butylbenzoic acid
CID 11959016
3-bromo-5-cyano-4-methylbenzoic acid
CID 130822549

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-(methylamino)benzoic acid?
The IUPAC name of 3,5-dibromo-4-(methylamino)benzoic acid (CID 170560173) is 3,5-dibromo-4-(methylamino)benzoic acid.
What is the SMILES notation for 3,5-dibromo-4-(methylamino)benzoic acid?
The canonical SMILES for 3,5-dibromo-4-(methylamino)benzoic acid is CNc1c(Br)cc(C(=O)O)cc1Br.
What is the InChIKey of 3,5-dibromo-4-(methylamino)benzoic acid?
The InChIKey is HVLACWDNYPVQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Br2NO2/c1-11-7-5(9)2-4(8(12)13)3-6(7)10/h2-3,11H,1H3,(H,12,13).
What are the key properties of 3,5-dibromo-4-(methylamino)benzoic acid?
3,5-dibromo-4-(methylamino)benzoic acid has a molecular weight of 308.96 g/mol, XLogP of 2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-(methylamino)benzoic acid is sourced from PubChem (CID 170560173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).