3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-nitrofuran-2-yl)methanone;hydrochloride

C12H16ClN3O4 — CID 119636056

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-nitrofuran-2-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccc([N+](=O)[O-])o1)N1CCC2CCC(C1)N2
InChIInChI=1S/C12H15N3O4.ClH/c16-12(10-3-4-11(19-10)15(17)18)14-6-5-8-1-2-9(7-14)13-8;/h3-4,8-9,13H,1-2,5-7H2;1H
InChIKeyGRKWZXLNKOKBHQ-UHFFFAOYSA-N
MW301.73 g/mol
LogP1.58
Rot. Bonds2

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-nitrofuran-2-yl)methanone;hydrochloride

3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-nitrofuran-2-yl)methanone;hydrochloride (PubChem CID 119636056) has the molecular formula C12H16ClN3O4 and a molecular weight of 301.73 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-nitrofuran-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-nitrofuran-2-yl)methanone;hydrochloride
PubChem CID119636056
Molecular FormulaC12H16ClN3O4
Molecular Weight301.73 g/mol
Exact Mass301.08
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-nitrofuran-2-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccc([N+](=O)[O-])o1)N1CCC2CCC(C1)N2
InChIInChI=1S/C12H15N3O4.ClH/c16-12(10-3-4-11(19-10)15(17)18)14-6-5-8-1-2-9(7-14)13-8;/h3-4,8-9,13H,1-2,5-7H2;1H
InChIKeyGRKWZXLNKOKBHQ-UHFFFAOYSA-N
XLogP1.58
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 51.58
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-(methylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone;hydrochloride
CID 119489082
[4-(methylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 119560801
3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methyl-5-nitropyrrol-2-yl)methanone;hydrochloride
CID 119639145
azocan-1-yl-(5-nitrofuran-2-yl)methanone
CID 3312856
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-nitrophenyl)methanone
CID 81485768
2-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]acetic acid
CID 78980622
3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(methoxymethyl)furan-2-yl]methanone
CID 119635590
[4-(cyclopropylmethylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 81485588
[2-(1-aminoethyl)morpholin-4-yl]-(5-nitrofuran-2-yl)methanone
CID 81484873
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-(3-methyl-4-nitrophenyl)methanone
CID 81486470
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-6-nitrophenyl)methanone
CID 115313998

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-nitrofuran-2-yl)methanone;hydrochloride?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-nitrofuran-2-yl)methanone;hydrochloride (CID 119636056) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-nitrofuran-2-yl)methanone;hydrochloride.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-nitrofuran-2-yl)methanone;hydrochloride?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-nitrofuran-2-yl)methanone;hydrochloride is Cl.O=C(c1ccc([N+](=O)[O-])o1)N1CCC2CCC(C1)N2.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-nitrofuran-2-yl)methanone;hydrochloride?
The InChIKey is GRKWZXLNKOKBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4.ClH/c16-12(10-3-4-11(19-10)15(17)18)14-6-5-8-1-2-9(7-14)13-8;/h3-4,8-9,13H,1-2,5-7H2;1H.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-nitrofuran-2-yl)methanone;hydrochloride?
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-nitrofuran-2-yl)methanone;hydrochloride has a molecular weight of 301.73 g/mol, XLogP of 1.58, 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-nitrofuran-2-yl)methanone;hydrochloride is sourced from PubChem (CID 119636056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).