(2,5-dibromophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone

C15H18Br2N2O — CID 114372546

IUPAC(2,5-dibromophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESCN1C2CCC1CN(C(=O)c1cc(Br)ccc1Br)CC2
InChIInChI=1S/C15H18Br2N2O/c1-18-11-3-4-12(18)9-19(7-6-11)15(20)13-8-10(16)2-5-14(13)17/h2,5,8,11-12H,3-4,6-7,9H2,1H3
InChIKeyYDSPLJYUUQAOPF-UHFFFAOYSA-N
MW402.13 g/mol
LogP3.52
Rot. Bonds1

About (2,5-dibromophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone

(2,5-dibromophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (PubChem CID 114372546) has the molecular formula C15H18Br2N2O and a molecular weight of 402.13 g/mol. Its IUPAC name is (2,5-dibromophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name(2,5-dibromophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
PubChem CID114372546
Molecular FormulaC15H18Br2N2O
Molecular Weight402.13 g/mol
Exact Mass399.98
IUPAC Name(2,5-dibromophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESCN1C2CCC1CN(C(=O)c1cc(Br)ccc1Br)CC2
InChIInChI=1S/C15H18Br2N2O/c1-18-11-3-4-12(18)9-19(7-6-11)15(20)13-8-10(16)2-5-14(13)17/h2,5,8,11-12H,3-4,6-7,9H2,1H3
InChIKeyYDSPLJYUUQAOPF-UHFFFAOYSA-N
XLogP3.52
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.13
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-amino-5-bromo-2-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 107872912
(4-bromo-3-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 115770674
1-(2,5-dibromobenzoyl)pyrrolidine-3-carboxamide
CID 104919326
(2,5-dibromophenyl)-(4-methylsulfanylpiperidin-1-yl)methanone
CID 114237331
(2,4-diaminophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 79174847
1-[4-bromo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phenyl]ethanone
CID 82966587
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2,5-dibromophenyl)methanone
CID 114960521
2-[1-(2,5-dibromobenzoyl)piperidin-4-yl]acetic acid
CID 114368157
(2-fluoro-4-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 79810538
(2-hydroxy-4-methoxyphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 79117583
(5-bromo-2-chlorophenyl)-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 95271389
(2,5-dibromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103533835

Frequently Asked Questions

What is the IUPAC name of (2,5-dibromophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The IUPAC name of (2,5-dibromophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (CID 114372546) is (2,5-dibromophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.
What is the SMILES notation for (2,5-dibromophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The canonical SMILES for (2,5-dibromophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is CN1C2CCC1CN(C(=O)c1cc(Br)ccc1Br)CC2.
What is the InChIKey of (2,5-dibromophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The InChIKey is YDSPLJYUUQAOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Br2N2O/c1-18-11-3-4-12(18)9-19(7-6-11)15(20)13-8-10(16)2-5-14(13)17/h2,5,8,11-12H,3-4,6-7,9H2,1H3.
What are the key properties of (2,5-dibromophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
(2,5-dibromophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone has a molecular weight of 402.13 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dibromophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is sourced from PubChem (CID 114372546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).