3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methyl-5-nitropyrrol-2-yl)methanone;hydrochloride

C13H19ClN4O3 — CID 119639145

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methyl-5-nitropyrrol-2-yl)methanone;hydrochloride
SMILESCl.Cn1c(C(=O)N2CCC3CCC(C2)N3)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O3.ClH/c1-15-11(4-5-12(15)17(19)20)13(18)16-7-6-9-2-3-10(8-16)14-9;/h4-5,9-10,14H,2-3,6-8H2,1H3;1H
InChIKeyMENDYQYMEMTXAZ-UHFFFAOYSA-N
MW314.77 g/mol
LogP1.32
Rot. Bonds2

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methyl-5-nitropyrrol-2-yl)methanone;hydrochloride

3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methyl-5-nitropyrrol-2-yl)methanone;hydrochloride (PubChem CID 119639145) has the molecular formula C13H19ClN4O3 and a molecular weight of 314.77 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methyl-5-nitropyrrol-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methyl-5-nitropyrrol-2-yl)methanone;hydrochloride
PubChem CID119639145
Molecular FormulaC13H19ClN4O3
Molecular Weight314.77 g/mol
Exact Mass314.11
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methyl-5-nitropyrrol-2-yl)methanone;hydrochloride
SMILESCl.Cn1c(C(=O)N2CCC3CCC(C2)N3)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O3.ClH/c1-15-11(4-5-12(15)17(19)20)13(18)16-7-6-9-2-3-10(8-16)14-9;/h4-5,9-10,14H,2-3,6-8H2,1H3;1H
InChIKeyMENDYQYMEMTXAZ-UHFFFAOYSA-N
XLogP1.32
TPSA80.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 51.32
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-(1,5-dimethylpyrrol-2-yl)methanone;hydrochloride
CID 119638645
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 79410005
[3-(bromomethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 80660684
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-nitrofuran-2-yl)methanone;hydrochloride
CID 119636056
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-nitrophenyl)methanone
CID 81485768
4-methyl-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 63721518
(4-amino-3,3-dimethylpiperidin-1-yl)-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 120816822
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-(2-methyl-6-nitrophenyl)methanone
CID 115313998
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-methyl-4-nitrophenyl)methanone
CID 81486470
[3-(2-bromoethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 80670170
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride
CID 119637375

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methyl-5-nitropyrrol-2-yl)methanone;hydrochloride?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methyl-5-nitropyrrol-2-yl)methanone;hydrochloride (CID 119639145) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methyl-5-nitropyrrol-2-yl)methanone;hydrochloride.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methyl-5-nitropyrrol-2-yl)methanone;hydrochloride?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methyl-5-nitropyrrol-2-yl)methanone;hydrochloride is Cl.Cn1c(C(=O)N2CCC3CCC(C2)N3)ccc1[N+](=O)[O-].
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methyl-5-nitropyrrol-2-yl)methanone;hydrochloride?
The InChIKey is MENDYQYMEMTXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3.ClH/c1-15-11(4-5-12(15)17(19)20)13(18)16-7-6-9-2-3-10(8-16)14-9;/h4-5,9-10,14H,2-3,6-8H2,1H3;1H.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methyl-5-nitropyrrol-2-yl)methanone;hydrochloride?
3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methyl-5-nitropyrrol-2-yl)methanone;hydrochloride has a molecular weight of 314.77 g/mol, XLogP of 1.32, 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-(1-methyl-5-nitropyrrol-2-yl)methanone;hydrochloride is sourced from PubChem (CID 119639145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).