3-bromo-4-(oxan-3-ylamino)benzoic acid

C12H14BrNO3 — CID 82801534

IUPAC3-bromo-4-(oxan-3-ylamino)benzoic acid
SMILESO=C(O)c1ccc(NC2CCCOC2)c(Br)c1
InChIInChI=1S/C12H14BrNO3/c13-10-6-8(12(15)16)3-4-11(10)14-9-2-1-5-17-7-9/h3-4,6,9,14H,1-2,5,7H2,(H,15,16)
InChIKeyKTMXZXCYYZQQHV-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.74
Rot. Bonds3

About 3-bromo-4-(oxan-3-ylamino)benzoic acid

3-bromo-4-(oxan-3-ylamino)benzoic acid (PubChem CID 82801534) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 3-bromo-4-(oxan-3-ylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(oxan-3-ylamino)benzoic acid
PubChem CID82801534
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name3-bromo-4-(oxan-3-ylamino)benzoic acid
SMILESO=C(O)c1ccc(NC2CCCOC2)c(Br)c1
InChIInChI=1S/C12H14BrNO3/c13-10-6-8(12(15)16)3-4-11(10)14-9-2-1-5-17-7-9/h3-4,6,9,14H,1-2,5,7H2,(H,15,16)
InChIKeyKTMXZXCYYZQQHV-UHFFFAOYSA-N
XLogP2.74
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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

3-bromo-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 104855724
2-(oxan-3-ylamino)pyrimidine-5-carboxylic acid
CID 115033816
3-nitro-4-(oxan-3-ylamino)benzamide
CID 55189150
3-bromo-4-(oxolan-2-ylmethylamino)benzoic acid
CID 82800763
4-bromo-3-chloro-N-(oxan-3-yl)benzamide
CID 81004514
N-(2-bromo-4-fluorophenyl)oxolan-3-amine
CID 63331950
N-(4-bromonaphthalen-1-yl)oxan-3-amine
CID 113384461
N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]oxan-3-amine
CID 63363472
3-bromo-4-[(1-propylpiperidin-4-yl)amino]benzoic acid
CID 82800456
N-(4-bromo-2,5-difluorophenyl)oxan-3-amine
CID 107609816
N-(5-bromo-2,4-difluorophenyl)oxan-3-amine
CID 102852792
3-bromo-4-(morpholin-4-ylamino)benzoic acid
CID 83023916

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(oxan-3-ylamino)benzoic acid?
The IUPAC name of 3-bromo-4-(oxan-3-ylamino)benzoic acid (CID 82801534) is 3-bromo-4-(oxan-3-ylamino)benzoic acid.
What is the SMILES notation for 3-bromo-4-(oxan-3-ylamino)benzoic acid?
The canonical SMILES for 3-bromo-4-(oxan-3-ylamino)benzoic acid is O=C(O)c1ccc(NC2CCCOC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(oxan-3-ylamino)benzoic acid?
The InChIKey is KTMXZXCYYZQQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c13-10-6-8(12(15)16)3-4-11(10)14-9-2-1-5-17-7-9/h3-4,6,9,14H,1-2,5,7H2,(H,15,16).
What are the key properties of 3-bromo-4-(oxan-3-ylamino)benzoic acid?
3-bromo-4-(oxan-3-ylamino)benzoic acid has a molecular weight of 300.15 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(oxan-3-ylamino)benzoic acid is sourced from PubChem (CID 82801534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).