(2-bromo-4-methylphenyl)-[(1R,2R,5S)-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]methanone

C14H16BrNO — CID 70304946

IUPAC(2-bromo-4-methylphenyl)-[(1R,2R,5S)-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]methanone
SMILESCc1ccc(C(=O)N2C[C@H]3C[C@H]3[C@H]2C)c(Br)c1
InChIInChI=1S/C14H16BrNO/c1-8-3-4-11(13(15)5-8)14(17)16-7-10-6-12(10)9(16)2/h3-5,9-10,12H,6-7H2,1-2H3/t9-,10-,12+/m1/s1
InChIKeyXKDMVGQKDXABSI-FOGDFJRCSA-N
MW294.19 g/mol
LogP3.24
Rot. Bonds1

About (2-bromo-4-methylphenyl)-[(1R,2R,5S)-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]methanone

(2-bromo-4-methylphenyl)-[(1R,2R,5S)-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]methanone (PubChem CID 70304946) has the molecular formula C14H16BrNO and a molecular weight of 294.19 g/mol. Its IUPAC name is (2-bromo-4-methylphenyl)-[(1R,2R,5S)-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]methanone.

Molecular Properties

Compound Name(2-bromo-4-methylphenyl)-[(1R,2R,5S)-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]methanone
PubChem CID70304946
Molecular FormulaC14H16BrNO
Molecular Weight294.19 g/mol
Exact Mass293.04
IUPAC Name(2-bromo-4-methylphenyl)-[(1R,2R,5S)-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]methanone
SMILESCc1ccc(C(=O)N2C[C@H]3C[C@H]3[C@H]2C)c(Br)c1
InChIInChI=1S/C14H16BrNO/c1-8-3-4-11(13(15)5-8)14(17)16-7-10-6-12(10)9(16)2/h3-5,9-10,12H,6-7H2,1-2H3/t9-,10-,12+/m1/s1
InChIKeyXKDMVGQKDXABSI-FOGDFJRCSA-N
XLogP3.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-methylphenyl)-[(1R,2R,5S)-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The IUPAC name of (2-bromo-4-methylphenyl)-[(1R,2R,5S)-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]methanone (CID 70304946) is (2-bromo-4-methylphenyl)-[(1R,2R,5S)-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]methanone.
What is the SMILES notation for (2-bromo-4-methylphenyl)-[(1R,2R,5S)-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The canonical SMILES for (2-bromo-4-methylphenyl)-[(1R,2R,5S)-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]methanone is Cc1ccc(C(=O)N2C[C@H]3C[C@H]3[C@H]2C)c(Br)c1.
What is the InChIKey of (2-bromo-4-methylphenyl)-[(1R,2R,5S)-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The InChIKey is XKDMVGQKDXABSI-FOGDFJRCSA-N. The full InChI is InChI=1S/C14H16BrNO/c1-8-3-4-11(13(15)5-8)14(17)16-7-10-6-12(10)9(16)2/h3-5,9-10,12H,6-7H2,1-2H3/t9-,10-,12+/m1/s1.
What are the key properties of (2-bromo-4-methylphenyl)-[(1R,2R,5S)-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
(2-bromo-4-methylphenyl)-[(1R,2R,5S)-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]methanone has a molecular weight of 294.19 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-methylphenyl)-[(1R,2R,5S)-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]methanone is sourced from PubChem (CID 70304946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).