(4-amino-3-bromophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanone

C12H12BrNO2 — CID 116582131

IUPAC(4-amino-3-bromophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanone
SMILESNc1ccc(C(=O)C2=COCCC2)cc1Br
InChIInChI=1S/C12H12BrNO2/c13-10-6-8(3-4-11(10)14)12(15)9-2-1-5-16-7-9/h3-4,6-7H,1-2,5,14H2
InChIKeyJMAPMMMZMJNSJT-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.91
Rot. Bonds2

About (4-amino-3-bromophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanone

(4-amino-3-bromophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanone (PubChem CID 116582131) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is (4-amino-3-bromophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanone.

Molecular Properties

Compound Name(4-amino-3-bromophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanone
PubChem CID116582131
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name(4-amino-3-bromophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanone
SMILESNc1ccc(C(=O)C2=COCCC2)cc1Br
InChIInChI=1S/C12H12BrNO2/c13-10-6-8(3-4-11(10)14)12(15)9-2-1-5-16-7-9/h3-4,6-7H,1-2,5,14H2
InChIKeyJMAPMMMZMJNSJT-UHFFFAOYSA-N
XLogP2.91
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.91
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 (4-amino-3-bromophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanone?
The IUPAC name of (4-amino-3-bromophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanone (CID 116582131) is (4-amino-3-bromophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanone.
What is the SMILES notation for (4-amino-3-bromophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanone?
The canonical SMILES for (4-amino-3-bromophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanone is Nc1ccc(C(=O)C2=COCCC2)cc1Br.
What is the InChIKey of (4-amino-3-bromophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanone?
The InChIKey is JMAPMMMZMJNSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c13-10-6-8(3-4-11(10)14)12(15)9-2-1-5-16-7-9/h3-4,6-7H,1-2,5,14H2.
What are the key properties of (4-amino-3-bromophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanone?
(4-amino-3-bromophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanone has a molecular weight of 282.14 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-bromophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanone is sourced from PubChem (CID 116582131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).