3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-methyl-4-nitrothiophen-2-yl)methanone

C13H17N3O3S — CID 119637538

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-methyl-4-nitrothiophen-2-yl)methanone
SMILESCc1sc(C(=O)N2CCC3CCC(C2)N3)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3S/c1-8-11(16(18)19)6-12(20-8)13(17)15-5-4-9-2-3-10(7-15)14-9/h6,9-10,14H,2-5,7H2,1H3
InChIKeySCVLUQYQHVBQSX-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.93
Rot. Bonds2

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-methyl-4-nitrothiophen-2-yl)methanone

3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-methyl-4-nitrothiophen-2-yl)methanone (PubChem CID 119637538) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-methyl-4-nitrothiophen-2-yl)methanone.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-methyl-4-nitrothiophen-2-yl)methanone
PubChem CID119637538
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-methyl-4-nitrothiophen-2-yl)methanone
SMILESCc1sc(C(=O)N2CCC3CCC(C2)N3)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3S/c1-8-11(16(18)19)6-12(20-8)13(17)15-5-4-9-2-3-10(7-15)14-9/h6,9-10,14H,2-5,7H2,1H3
InChIKeySCVLUQYQHVBQSX-UHFFFAOYSA-N
XLogP1.93
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(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-(5-nitrothiophen-3-yl)methanone
CID 81483358
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-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 119638114
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-nitrophenyl)methanone
CID 81485768
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride
CID 119637375
N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 119457716
(5-methyl-4-nitrothiophen-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120823174
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 119636296
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dimethylphenyl)methanone
CID 81482499
3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methyl-5-nitropyrrol-2-yl)methanone;hydrochloride
CID 119639145

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-methyl-4-nitrothiophen-2-yl)methanone?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-methyl-4-nitrothiophen-2-yl)methanone (CID 119637538) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-methyl-4-nitrothiophen-2-yl)methanone.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-methyl-4-nitrothiophen-2-yl)methanone?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-methyl-4-nitrothiophen-2-yl)methanone is Cc1sc(C(=O)N2CCC3CCC(C2)N3)cc1[N+](=O)[O-].
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-methyl-4-nitrothiophen-2-yl)methanone?
The InChIKey is SCVLUQYQHVBQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-8-11(16(18)19)6-12(20-8)13(17)15-5-4-9-2-3-10(7-15)14-9/h6,9-10,14H,2-5,7H2,1H3.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-methyl-4-nitrothiophen-2-yl)methanone?
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-methyl-4-nitrothiophen-2-yl)methanone has a molecular weight of 295.36 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-methyl-4-nitrothiophen-2-yl)methanone is sourced from PubChem (CID 119637538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).