3-bromo-2-[[2-(oxolan-2-yl)acetyl]amino]benzoic acid

C13H14BrNO4 — CID 65156898

IUPAC3-bromo-2-[[2-(oxolan-2-yl)acetyl]amino]benzoic acid
SMILESO=C(CC1CCCO1)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C13H14BrNO4/c14-10-5-1-4-9(13(17)18)12(10)15-11(16)7-8-3-2-6-19-8/h1,4-5,8H,2-3,6-7H2,(H,15,16)(H,17,18)
InChIKeyMCNDIUSHJPCQJF-UHFFFAOYSA-N
MW328.16 g/mol
LogP2.65
Rot. Bonds4

About 3-bromo-2-[[2-(oxolan-2-yl)acetyl]amino]benzoic acid

3-bromo-2-[[2-(oxolan-2-yl)acetyl]amino]benzoic acid (PubChem CID 65156898) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is 3-bromo-2-[[2-(oxolan-2-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-[[2-(oxolan-2-yl)acetyl]amino]benzoic acid
PubChem CID65156898
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name3-bromo-2-[[2-(oxolan-2-yl)acetyl]amino]benzoic acid
SMILESO=C(CC1CCCO1)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C13H14BrNO4/c14-10-5-1-4-9(13(17)18)12(10)15-11(16)7-8-3-2-6-19-8/h1,4-5,8H,2-3,6-7H2,(H,15,16)(H,17,18)
InChIKeyMCNDIUSHJPCQJF-UHFFFAOYSA-N
XLogP2.65
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,6-dichlorophenyl)-2-(oxolan-2-yl)acetamide
CID 110696672
2-[[2-(oxolan-2-yl)acetyl]amino]pyridine-3-carboxylic acid
CID 65157572
N-(2,6-dipyrrolidin-1-ylphenyl)-2-[(2S)-oxolan-2-yl]acetamide
CID 95620224
N-(2,6-dipyrrolidin-1-ylphenyl)-2-(oxolan-2-yl)acetamide
CID 56786552
3,5-dimethyl-2-[[2-(oxolan-2-yl)acetyl]amino]benzoic acid
CID 65156897
N-(6-bromo-2-pyridinyl)-2-(oxolan-2-yl)acetamide
CID 47461932
3-bromo-2-[(2-phenylacetyl)amino]benzoic acid
CID 63112938
N-(4-bromo-3-chlorophenyl)-2-(oxolan-2-yl)acetamide
CID 103824726
3-bromo-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 63113163
N-(3-chlorophenyl)-2-(oxolan-2-yl)acetamide
CID 47209133
2-[(2R)-oxolan-2-yl]-N-(5-phenyl-2-pyridinyl)acetamide
CID 129403217
N-(4-bromonaphthalen-1-yl)-2-(oxan-2-yl)acetamide
CID 115897768

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[[2-(oxolan-2-yl)acetyl]amino]benzoic acid?
The IUPAC name of 3-bromo-2-[[2-(oxolan-2-yl)acetyl]amino]benzoic acid (CID 65156898) is 3-bromo-2-[[2-(oxolan-2-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 3-bromo-2-[[2-(oxolan-2-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 3-bromo-2-[[2-(oxolan-2-yl)acetyl]amino]benzoic acid is O=C(CC1CCCO1)Nc1c(Br)cccc1C(=O)O.
What is the InChIKey of 3-bromo-2-[[2-(oxolan-2-yl)acetyl]amino]benzoic acid?
The InChIKey is MCNDIUSHJPCQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4/c14-10-5-1-4-9(13(17)18)12(10)15-11(16)7-8-3-2-6-19-8/h1,4-5,8H,2-3,6-7H2,(H,15,16)(H,17,18).
What are the key properties of 3-bromo-2-[[2-(oxolan-2-yl)acetyl]amino]benzoic acid?
3-bromo-2-[[2-(oxolan-2-yl)acetyl]amino]benzoic acid has a molecular weight of 328.16 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[[2-(oxolan-2-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 65156898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).