3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-nitrophenyl)methanone

C14H17N3O3 — CID 81485768

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-nitrophenyl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCC2CCC(C1)N2
InChIInChI=1S/C14H17N3O3/c18-14(12-3-1-2-4-13(12)17(19)20)16-8-7-10-5-6-11(9-16)15-10/h1-4,10-11,15H,5-9H2
InChIKeyILURMIZSIKGRIH-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.56
Rot. Bonds2

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-nitrophenyl)methanone

3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-nitrophenyl)methanone (PubChem CID 81485768) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-nitrophenyl)methanone
PubChem CID81485768
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-nitrophenyl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCC2CCC(C1)N2
InChIInChI=1S/C14H17N3O3/c18-14(12-3-1-2-4-13(12)17(19)20)16-8-7-10-5-6-11(9-16)15-10/h1-4,10-11,15H,5-9H2
InChIKeyILURMIZSIKGRIH-UHFFFAOYSA-N
XLogP1.56
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.56
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'}

Analyze 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-nitrophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-6-nitrophenyl)methanone
CID 115313998
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride
CID 119637375
(4-hydroxy-3-methylpiperidin-1-yl)-(2-nitrophenyl)methanone
CID 114680135
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 119638114
[3-(aminomethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone
CID 55030749
(3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone
CID 80660570
(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone
CID 115746394
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-methyl-4-nitrophenyl)methanone
CID 81486470
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(naphthalen-1-yl)methanone;hydrochloride
CID 119636847
(2-nitrophenyl)-piperazin-1-ylmethanone;piperazine
CID 174837455

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-nitrophenyl)methanone?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-nitrophenyl)methanone (CID 81485768) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-nitrophenyl)methanone.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-nitrophenyl)methanone?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-nitrophenyl)methanone is O=C(c1ccccc1[N+](=O)[O-])N1CCC2CCC(C1)N2.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-nitrophenyl)methanone?
The InChIKey is ILURMIZSIKGRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c18-14(12-3-1-2-4-13(12)17(19)20)16-8-7-10-5-6-11(9-16)15-10/h1-4,10-11,15H,5-9H2.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-nitrophenyl)methanone?
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-nitrophenyl)methanone has a molecular weight of 275.31 g/mol, XLogP of 1.56, 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-(2-nitrophenyl)methanone is sourced from PubChem (CID 81485768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).