5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-1-methyl-4-nitroimidazole

C16H18N4O4 — CID 95175570

IUPAC5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-1-methyl-4-nitroimidazole
SMILESCn1cnc([N+](=O)[O-])c1N1CCC[C@H]1c1cccc2c1OCCO2
InChIInChI=1S/C16H18N4O4/c1-18-10-17-15(20(21)22)16(18)19-7-3-5-12(19)11-4-2-6-13-14(11)24-9-8-23-13/h2,4,6,10,12H,3,5,7-9H2,1H3/t12-/m0/s1
InChIKeyAMTVIEZBLQCVEW-LBPRGKRZSA-N
MW330.34 g/mol
LogP2.44
Rot. Bonds3

About 5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-1-methyl-4-nitroimidazole

5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-1-methyl-4-nitroimidazole (PubChem CID 95175570) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-1-methyl-4-nitroimidazole.

Molecular Properties

Compound Name5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-1-methyl-4-nitroimidazole
PubChem CID95175570
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-1-methyl-4-nitroimidazole
SMILESCn1cnc([N+](=O)[O-])c1N1CCC[C@H]1c1cccc2c1OCCO2
InChIInChI=1S/C16H18N4O4/c1-18-10-17-15(20(21)22)16(18)19-7-3-5-12(19)11-4-2-6-13-14(11)24-9-8-23-13/h2,4,6,10,12H,3,5,7-9H2,1H3/t12-/m0/s1
InChIKeyAMTVIEZBLQCVEW-LBPRGKRZSA-N
XLogP2.44
TPSA82.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-1-methyl-4-nitroimidazole?
The IUPAC name of 5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-1-methyl-4-nitroimidazole (CID 95175570) is 5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-1-methyl-4-nitroimidazole.
What is the SMILES notation for 5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-1-methyl-4-nitroimidazole?
The canonical SMILES for 5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-1-methyl-4-nitroimidazole is Cn1cnc([N+](=O)[O-])c1N1CCC[C@H]1c1cccc2c1OCCO2.
What is the InChIKey of 5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-1-methyl-4-nitroimidazole?
The InChIKey is AMTVIEZBLQCVEW-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-18-10-17-15(20(21)22)16(18)19-7-3-5-12(19)11-4-2-6-13-14(11)24-9-8-23-13/h2,4,6,10,12H,3,5,7-9H2,1H3/t12-/m0/s1.
What are the key properties of 5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-1-methyl-4-nitroimidazole?
5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-1-methyl-4-nitroimidazole has a molecular weight of 330.34 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-1-methyl-4-nitroimidazole is sourced from PubChem (CID 95175570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).