3,5-dibromo-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid

C13H14Br2N2O3 — CID 63112365

IUPAC3,5-dibromo-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid
SMILESCC1CCCN1C(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C13H14Br2N2O3/c1-7-3-2-4-17(7)13(20)16-11-9(12(18)19)5-8(14)6-10(11)15/h5-7H,2-4H2,1H3,(H,16,20)(H,18,19)
InChIKeyAMIAQYROIDTBBD-UHFFFAOYSA-N
MW406.07 g/mol
LogP3.93
Rot. Bonds2

About 3,5-dibromo-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid

3,5-dibromo-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid (PubChem CID 63112365) has the molecular formula C13H14Br2N2O3 and a molecular weight of 406.07 g/mol. Its IUPAC name is 3,5-dibromo-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid
PubChem CID63112365
Molecular FormulaC13H14Br2N2O3
Molecular Weight406.07 g/mol
Exact Mass403.94
IUPAC Name3,5-dibromo-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid
SMILESCC1CCCN1C(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C13H14Br2N2O3/c1-7-3-2-4-17(7)13(20)16-11-9(12(18)19)5-8(14)6-10(11)15/h5-7H,2-4H2,1H3,(H,16,20)(H,18,19)
InChIKeyAMIAQYROIDTBBD-UHFFFAOYSA-N
XLogP3.93
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.07
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-dichloro-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 61206711
2-bromo-5-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 113281211
5-bromo-2-[(2-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 62074188
3,5-dibromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 63219116
3,5-dibromo-2-(cycloheptanecarbonylamino)benzoic acid
CID 63405452
3,5-dichloro-4-[(2-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 82812003
2,3-dimethyl-5-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 63022107
3,5-dibromo-2-(cyclopropylcarbamoylamino)benzoic acid
CID 55177304
2-(acetylcarbamothioylamino)-3,5-dibromobenzoic acid
CID 3259914
3-fluoro-2-[(2-methylazepane-1-carbonyl)amino]benzoic acid
CID 81499089
3-bromo-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 63113608
(3R)-1-[(2,4,6-tribromophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81127096

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid?
The IUPAC name of 3,5-dibromo-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid (CID 63112365) is 3,5-dibromo-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3,5-dibromo-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 3,5-dibromo-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid is CC1CCCN1C(=O)Nc1c(Br)cc(Br)cc1C(=O)O.
What is the InChIKey of 3,5-dibromo-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid?
The InChIKey is AMIAQYROIDTBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2N2O3/c1-7-3-2-4-17(7)13(20)16-11-9(12(18)19)5-8(14)6-10(11)15/h5-7H,2-4H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3,5-dibromo-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid?
3,5-dibromo-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid has a molecular weight of 406.07 g/mol, XLogP of 3.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 63112365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).