oxan-4-yl 2-amino-4-bromobenzoate

C12H14BrNO3 — CID 61287154

IUPACoxan-4-yl 2-amino-4-bromobenzoate
SMILESNc1cc(Br)ccc1C(=O)OC1CCOCC1
InChIInChI=1S/C12H14BrNO3/c13-8-1-2-10(11(14)7-8)12(15)17-9-3-5-16-6-4-9/h1-2,7,9H,3-6,14H2
InChIKeyXVOJRRWTZOMTTL-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.37
Rot. Bonds2

About oxan-4-yl 2-amino-4-bromobenzoate

oxan-4-yl 2-amino-4-bromobenzoate (PubChem CID 61287154) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is oxan-4-yl 2-amino-4-bromobenzoate.

Molecular Properties

Compound Nameoxan-4-yl 2-amino-4-bromobenzoate
PubChem CID61287154
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Nameoxan-4-yl 2-amino-4-bromobenzoate
SMILESNc1cc(Br)ccc1C(=O)OC1CCOCC1
InChIInChI=1S/C12H14BrNO3/c13-8-1-2-10(11(14)7-8)12(15)17-9-3-5-16-6-4-9/h1-2,7,9H,3-6,14H2
InChIKeyXVOJRRWTZOMTTL-UHFFFAOYSA-N
XLogP2.37
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
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 ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 2-amino-4-bromobenzoate?
The IUPAC name of oxan-4-yl 2-amino-4-bromobenzoate (CID 61287154) is oxan-4-yl 2-amino-4-bromobenzoate.
What is the SMILES notation for oxan-4-yl 2-amino-4-bromobenzoate?
The canonical SMILES for oxan-4-yl 2-amino-4-bromobenzoate is Nc1cc(Br)ccc1C(=O)OC1CCOCC1.
What is the InChIKey of oxan-4-yl 2-amino-4-bromobenzoate?
The InChIKey is XVOJRRWTZOMTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c13-8-1-2-10(11(14)7-8)12(15)17-9-3-5-16-6-4-9/h1-2,7,9H,3-6,14H2.
What are the key properties of oxan-4-yl 2-amino-4-bromobenzoate?
oxan-4-yl 2-amino-4-bromobenzoate has a molecular weight of 300.15 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 2-amino-4-bromobenzoate is sourced from PubChem (CID 61287154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).