3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-methyl-4-nitrophenyl)methanone

C15H19N3O3 — CID 81486470

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CCC3CCC(C2)N3)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O3/c1-10-8-11(2-5-14(10)18(20)21)15(19)17-7-6-12-3-4-13(9-17)16-12/h2,5,8,12-13,16H,3-4,6-7,9H2,1H3
InChIKeyPYQMTKDNCAVRFG-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.87
Rot. Bonds2

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-methyl-4-nitrophenyl)methanone

3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-methyl-4-nitrophenyl)methanone (PubChem CID 81486470) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-methyl-4-nitrophenyl)methanone.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-methyl-4-nitrophenyl)methanone
PubChem CID81486470
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CCC3CCC(C2)N3)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O3/c1-10-8-11(2-5-14(10)18(20)21)15(19)17-7-6-12-3-4-13(9-17)16-12/h2,5,8,12-13,16H,3-4,6-7,9H2,1H3
InChIKeyPYQMTKDNCAVRFG-UHFFFAOYSA-N
XLogP1.87
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methyl-3-nitrophenyl)methanone
CID 81486037
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 119636296
[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(4-fluoro-3-methylphenyl)methanone
CID 99596896
(4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 9245657
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-6-nitrophenyl)methanone
CID 115313998
(3-chloropiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 63393046
(3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 2857981
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dimethylphenyl)methanone
CID 81482499
(4-anilino-3-nitrophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119637991
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-methyl-4-nitrothiophen-2-yl)methanone
CID 119637538
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride
CID 119637375
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 103677808

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-methyl-4-nitrophenyl)methanone?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-methyl-4-nitrophenyl)methanone (CID 81486470) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-methyl-4-nitrophenyl)methanone.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-methyl-4-nitrophenyl)methanone?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-methyl-4-nitrophenyl)methanone is Cc1cc(C(=O)N2CCC3CCC(C2)N3)ccc1[N+](=O)[O-].
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-methyl-4-nitrophenyl)methanone?
The InChIKey is PYQMTKDNCAVRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-10-8-11(2-5-14(10)18(20)21)15(19)17-7-6-12-3-4-13(9-17)16-12/h2,5,8,12-13,16H,3-4,6-7,9H2,1H3.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-methyl-4-nitrophenyl)methanone?
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-methyl-4-nitrophenyl)methanone has a molecular weight of 289.33 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-methyl-4-nitrophenyl)methanone is sourced from PubChem (CID 81486470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).