3-bromo-5-(oxolan-2-ylmethylamino)benzoic acid

C12H14BrNO3 — CID 102822430

IUPAC3-bromo-5-(oxolan-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(Br)cc(NCC2CCCO2)c1
InChIInChI=1S/C12H14BrNO3/c13-9-4-8(12(15)16)5-10(6-9)14-7-11-2-1-3-17-11/h4-6,11,14H,1-3,7H2,(H,15,16)
InChIKeyWQBZNQQUYZTGCV-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.74
Rot. Bonds4

About 3-bromo-5-(oxolan-2-ylmethylamino)benzoic acid

3-bromo-5-(oxolan-2-ylmethylamino)benzoic acid (PubChem CID 102822430) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 3-bromo-5-(oxolan-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-(oxolan-2-ylmethylamino)benzoic acid
PubChem CID102822430
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name3-bromo-5-(oxolan-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(Br)cc(NCC2CCCO2)c1
InChIInChI=1S/C12H14BrNO3/c13-9-4-8(12(15)16)5-10(6-9)14-7-11-2-1-3-17-11/h4-6,11,14H,1-3,7H2,(H,15,16)
InChIKeyWQBZNQQUYZTGCV-UHFFFAOYSA-N
XLogP2.74
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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4-(oxolan-2-ylmethylamino)benzamide
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3-bromo-5-(cyclohexylamino)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(oxolan-2-ylmethylamino)benzoic acid?
The IUPAC name of 3-bromo-5-(oxolan-2-ylmethylamino)benzoic acid (CID 102822430) is 3-bromo-5-(oxolan-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 3-bromo-5-(oxolan-2-ylmethylamino)benzoic acid?
The canonical SMILES for 3-bromo-5-(oxolan-2-ylmethylamino)benzoic acid is O=C(O)c1cc(Br)cc(NCC2CCCO2)c1.
What is the InChIKey of 3-bromo-5-(oxolan-2-ylmethylamino)benzoic acid?
The InChIKey is WQBZNQQUYZTGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c13-9-4-8(12(15)16)5-10(6-9)14-7-11-2-1-3-17-11/h4-6,11,14H,1-3,7H2,(H,15,16).
What are the key properties of 3-bromo-5-(oxolan-2-ylmethylamino)benzoic acid?
3-bromo-5-(oxolan-2-ylmethylamino)benzoic acid has a molecular weight of 300.15 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(oxolan-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 102822430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).