5-bromo-2-(3-carboxylatopropanoylamino)benzoate

C11H8BrNO5-2 — CID 7039982

IUPAC5-bromo-2-(3-carboxylatopropanoylamino)benzoate
SMILESO=C([O-])CCC(=O)Nc1ccc(Br)cc1C(=O)[O-]
InChIInChI=1S/C11H10BrNO5/c12-6-1-2-8(7(5-6)11(17)18)13-9(14)3-4-10(15)16/h1-2,5H,3-4H2,(H,13,14)(H,15,16)(H,17,18)/p-2
InChIKeyYURWGCKGQQAOET-UHFFFAOYSA-L
MW314.09 g/mol
LogP-0.72
Rot. Bonds5

About 5-bromo-2-(3-carboxylatopropanoylamino)benzoate

5-bromo-2-(3-carboxylatopropanoylamino)benzoate (PubChem CID 7039982) has the molecular formula C11H8BrNO5-2 and a molecular weight of 314.09 g/mol. Its IUPAC name is 5-bromo-2-(3-carboxylatopropanoylamino)benzoate.

Molecular Properties

Compound Name5-bromo-2-(3-carboxylatopropanoylamino)benzoate
PubChem CID7039982
Molecular FormulaC11H8BrNO5-2
Molecular Weight314.09 g/mol
Exact Mass312.96
IUPAC Name5-bromo-2-(3-carboxylatopropanoylamino)benzoate
SMILESO=C([O-])CCC(=O)Nc1ccc(Br)cc1C(=O)[O-]
InChIInChI=1S/C11H10BrNO5/c12-6-1-2-8(7(5-6)11(17)18)13-9(14)3-4-10(15)16/h1-2,5H,3-4H2,(H,13,14)(H,15,16)(H,17,18)/p-2
InChIKeyYURWGCKGQQAOET-UHFFFAOYSA-L
XLogP-0.72
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.09
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-2-[(4-methoxy-4-oxobutanoyl)amino]benzoate
CID 7353711
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CID 6982576
3,4-bis(3-carboxylatopropanoylamino)benzoate
CID 2200367
5-bromo-2-(butanoylamino)benzoic acid
CID 12631812
5-bromo-2-[[(E)-3-carboxylatoprop-2-enoyl]amino]benzoate
CID 6058220
5-bromo-2-(butanoylamino)benzamide
CID 12989236
4-(2-bromoanilino)-4-oxobutanoate
CID 6935665
5-bromo-2-(furan-2-carbonylamino)benzoate
CID 7046155
5-bromo-2-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]benzoate
CID 7299900
5-bromo-2-(naphthalene-2-carbonylamino)benzoate
CID 9321752
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide
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5-bromo-2-[(2-chloroacetyl)amino]benzamide
CID 12031979

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-carboxylatopropanoylamino)benzoate?
The IUPAC name of 5-bromo-2-(3-carboxylatopropanoylamino)benzoate (CID 7039982) is 5-bromo-2-(3-carboxylatopropanoylamino)benzoate.
What is the SMILES notation for 5-bromo-2-(3-carboxylatopropanoylamino)benzoate?
The canonical SMILES for 5-bromo-2-(3-carboxylatopropanoylamino)benzoate is O=C([O-])CCC(=O)Nc1ccc(Br)cc1C(=O)[O-].
What is the InChIKey of 5-bromo-2-(3-carboxylatopropanoylamino)benzoate?
The InChIKey is YURWGCKGQQAOET-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H10BrNO5/c12-6-1-2-8(7(5-6)11(17)18)13-9(14)3-4-10(15)16/h1-2,5H,3-4H2,(H,13,14)(H,15,16)(H,17,18)/p-2.
What are the key properties of 5-bromo-2-(3-carboxylatopropanoylamino)benzoate?
5-bromo-2-(3-carboxylatopropanoylamino)benzoate has a molecular weight of 314.09 g/mol, XLogP of -0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-carboxylatopropanoylamino)benzoate is sourced from PubChem (CID 7039982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).