2-bromo-4-(1,4-oxazepan-4-yl)benzoic acid

C12H14BrNO3 — CID 107282034

IUPAC2-bromo-4-(1,4-oxazepan-4-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCCOCC2)cc1Br
InChIInChI=1S/C12H14BrNO3/c13-11-8-9(2-3-10(11)12(15)16)14-4-1-6-17-7-5-14/h2-3,8H,1,4-7H2,(H,15,16)
InChIKeyYHAAOZMXLYDJIH-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.37
Rot. Bonds2

About 2-bromo-4-(1,4-oxazepan-4-yl)benzoic acid

2-bromo-4-(1,4-oxazepan-4-yl)benzoic acid (PubChem CID 107282034) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 2-bromo-4-(1,4-oxazepan-4-yl)benzoic acid.

Molecular Properties

Compound Name2-bromo-4-(1,4-oxazepan-4-yl)benzoic acid
PubChem CID107282034
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name2-bromo-4-(1,4-oxazepan-4-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCCOCC2)cc1Br
InChIInChI=1S/C12H14BrNO3/c13-11-8-9(2-3-10(11)12(15)16)14-4-1-6-17-7-5-14/h2-3,8H,1,4-7H2,(H,15,16)
InChIKeyYHAAOZMXLYDJIH-UHFFFAOYSA-N
XLogP2.37
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-amino-5-(1,4-oxazepan-4-yl)phenyl]ethanone
CID 113433024
2-bromo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzoic acid
CID 107282122
4-methyl-2-(1,4-oxazepan-4-yl)benzoic acid
CID 62968020
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-bromobenzoic acid
CID 107282051
4-(4-pyrrolidin-1-ylphenyl)morpholine
CID 67305085
2-(4-morpholin-4-ylphenyl)sulfanylterephthalic acid
CID 10618451
2-bromo-4-[3-(methoxymethyl)piperidin-1-yl]benzoic acid
CID 107282373
4-(4-iodophenyl)-1,4-oxazepane
CID 121246914
4-[4-(bromomethyl)phenyl]-1,4-oxazepane
CID 107082990
4-morpholin-4-yl-2-phenylmethoxybenzoic acid
CID 139820308
2-butoxy-5-morpholin-4-ylbenzoic acid
CID 70668670
7-morpholin-4-yl-2-oxochromene-3-carboxylic acid
CID 3469110

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1,4-oxazepan-4-yl)benzoic acid?
The IUPAC name of 2-bromo-4-(1,4-oxazepan-4-yl)benzoic acid (CID 107282034) is 2-bromo-4-(1,4-oxazepan-4-yl)benzoic acid.
What is the SMILES notation for 2-bromo-4-(1,4-oxazepan-4-yl)benzoic acid?
The canonical SMILES for 2-bromo-4-(1,4-oxazepan-4-yl)benzoic acid is O=C(O)c1ccc(N2CCCOCC2)cc1Br.
What is the InChIKey of 2-bromo-4-(1,4-oxazepan-4-yl)benzoic acid?
The InChIKey is YHAAOZMXLYDJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c13-11-8-9(2-3-10(11)12(15)16)14-4-1-6-17-7-5-14/h2-3,8H,1,4-7H2,(H,15,16).
What are the key properties of 2-bromo-4-(1,4-oxazepan-4-yl)benzoic acid?
2-bromo-4-(1,4-oxazepan-4-yl)benzoic acid has a molecular weight of 300.15 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1,4-oxazepan-4-yl)benzoic acid is sourced from PubChem (CID 107282034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).