(3-amino-5-bromophenyl)-(oxolan-3-yl)methanone

C11H12BrNO2 — CID 116597079

IUPAC(3-amino-5-bromophenyl)-(oxolan-3-yl)methanone
SMILESNc1cc(Br)cc(C(=O)C2CCOC2)c1
InChIInChI=1S/C11H12BrNO2/c12-9-3-8(4-10(13)5-9)11(14)7-1-2-15-6-7/h3-5,7H,1-2,6,13H2
InChIKeyLBCDCRMQKNDJED-UHFFFAOYSA-N
MW270.13 g/mol
LogP2.25
Rot. Bonds2

About (3-amino-5-bromophenyl)-(oxolan-3-yl)methanone

(3-amino-5-bromophenyl)-(oxolan-3-yl)methanone (PubChem CID 116597079) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is (3-amino-5-bromophenyl)-(oxolan-3-yl)methanone.

Molecular Properties

Compound Name(3-amino-5-bromophenyl)-(oxolan-3-yl)methanone
PubChem CID116597079
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name(3-amino-5-bromophenyl)-(oxolan-3-yl)methanone
SMILESNc1cc(Br)cc(C(=O)C2CCOC2)c1
InChIInChI=1S/C11H12BrNO2/c12-9-3-8(4-10(13)5-9)11(14)7-1-2-15-6-7/h3-5,7H,1-2,6,13H2
InChIKeyLBCDCRMQKNDJED-UHFFFAOYSA-N
XLogP2.25
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-amino-5-bromophenyl)-(oxolan-3-yl)methanone?
The IUPAC name of (3-amino-5-bromophenyl)-(oxolan-3-yl)methanone (CID 116597079) is (3-amino-5-bromophenyl)-(oxolan-3-yl)methanone.
What is the SMILES notation for (3-amino-5-bromophenyl)-(oxolan-3-yl)methanone?
The canonical SMILES for (3-amino-5-bromophenyl)-(oxolan-3-yl)methanone is Nc1cc(Br)cc(C(=O)C2CCOC2)c1.
What is the InChIKey of (3-amino-5-bromophenyl)-(oxolan-3-yl)methanone?
The InChIKey is LBCDCRMQKNDJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c12-9-3-8(4-10(13)5-9)11(14)7-1-2-15-6-7/h3-5,7H,1-2,6,13H2.
What are the key properties of (3-amino-5-bromophenyl)-(oxolan-3-yl)methanone?
(3-amino-5-bromophenyl)-(oxolan-3-yl)methanone has a molecular weight of 270.13 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-bromophenyl)-(oxolan-3-yl)methanone is sourced from PubChem (CID 116597079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).