1-[3-[3-(5-nitrothiophen-2-yl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one

C16H21N3O3S — CID 67756893

IUPAC1-[3-[3-(5-nitrothiophen-2-yl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
SMILESCCC(=O)N1C2CCC1CN(CC=Cc1ccc([N+](=O)[O-])s1)C2
InChIInChI=1S/C16H21N3O3S/c1-2-15(20)18-12-5-6-13(18)11-17(10-12)9-3-4-14-7-8-16(23-14)19(21)22/h3-4,7-8,12-13H,2,5-6,9-11H2,1H3
InChIKeyHQUAKMBGTPIPQT-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.75
Rot. Bonds5

About 1-[3-[3-(5-nitrothiophen-2-yl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one

1-[3-[3-(5-nitrothiophen-2-yl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one (PubChem CID 67756893) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-[3-[3-(5-nitrothiophen-2-yl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-[3-(5-nitrothiophen-2-yl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
PubChem CID67756893
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name1-[3-[3-(5-nitrothiophen-2-yl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
SMILESCCC(=O)N1C2CCC1CN(CC=Cc1ccc([N+](=O)[O-])s1)C2
InChIInChI=1S/C16H21N3O3S/c1-2-15(20)18-12-5-6-13(18)11-17(10-12)9-3-4-14-7-8-16(23-14)19(21)22/h3-4,7-8,12-13H,2,5-6,9-11H2,1H3
InChIKeyHQUAKMBGTPIPQT-UHFFFAOYSA-N
XLogP2.75
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.75
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(5-nitrothiophen-2-yl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one?
The IUPAC name of 1-[3-[3-(5-nitrothiophen-2-yl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one (CID 67756893) is 1-[3-[3-(5-nitrothiophen-2-yl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one.
What is the SMILES notation for 1-[3-[3-(5-nitrothiophen-2-yl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one?
The canonical SMILES for 1-[3-[3-(5-nitrothiophen-2-yl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one is CCC(=O)N1C2CCC1CN(CC=Cc1ccc([N+](=O)[O-])s1)C2.
What is the InChIKey of 1-[3-[3-(5-nitrothiophen-2-yl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one?
The InChIKey is HQUAKMBGTPIPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-2-15(20)18-12-5-6-13(18)11-17(10-12)9-3-4-14-7-8-16(23-14)19(21)22/h3-4,7-8,12-13H,2,5-6,9-11H2,1H3.
What are the key properties of 1-[3-[3-(5-nitrothiophen-2-yl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one?
1-[3-[3-(5-nitrothiophen-2-yl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one has a molecular weight of 335.43 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(5-nitrothiophen-2-yl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one is sourced from PubChem (CID 67756893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).