1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-methyl-5-nitroimidazole

C10H15N3O4 — CID 3009121

IUPAC1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-methyl-5-nitroimidazole
SMILESCc1ncc([N+](=O)[O-])n1C[C@H]1COC(C)(C)O1
InChIInChI=1S/C10H15N3O4/c1-7-11-4-9(13(14)15)12(7)5-8-6-16-10(2,3)17-8/h4,8H,5-6H2,1-3H3/t8-/m0/s1
InChIKeyVRXSFTSKUVNICD-QMMMGPOBSA-N
MW241.25 g/mol
LogP1.25
Rot. Bonds3

About 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-methyl-5-nitroimidazole

1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-methyl-5-nitroimidazole (PubChem CID 3009121) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-methyl-5-nitroimidazole.

Molecular Properties

Compound Name1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-methyl-5-nitroimidazole
PubChem CID3009121
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Name1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-methyl-5-nitroimidazole
SMILESCc1ncc([N+](=O)[O-])n1C[C@H]1COC(C)(C)O1
InChIInChI=1S/C10H15N3O4/c1-7-11-4-9(13(14)15)12(7)5-8-6-16-10(2,3)17-8/h4,8H,5-6H2,1-3H3/t8-/m0/s1
InChIKeyVRXSFTSKUVNICD-QMMMGPOBSA-N
XLogP1.25
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-hydroxy-4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,2λ5-dioxaphospholane 2-oxide
CID 175673949
1-[5-chloro-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-methyl-3-nitrophenyl]ethanone
CID 129097805
2-(2-methyl-5-nitroimidazol-1-yl)acetaldehyde
CID 11105771
1-(methoxymethyl)-2-methyl-5-nitroimidazole
CID 131132277
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 87813191
ethane;2-methyl-5-nitro-1-propylimidazole
CID 144763653
2-methyl-1-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethyl]-5-nitroimidazole
CID 13376192
1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(4-nitrophenyl)triazole
CID 134146012
1-(3,3-dimethylbutyl)-2-methyl-5-nitroimidazole
CID 122497314
2-(2-methyl-5-nitroimidazol-1-yl)ethanol carbonate
CID 68777643
trimethyl-[1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yloxy]silane
CID 71324115
1-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-2-(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 71698496

Frequently Asked Questions

What is the IUPAC name of 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-methyl-5-nitroimidazole?
The IUPAC name of 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-methyl-5-nitroimidazole (CID 3009121) is 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-methyl-5-nitroimidazole.
What is the SMILES notation for 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-methyl-5-nitroimidazole?
The canonical SMILES for 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-methyl-5-nitroimidazole is Cc1ncc([N+](=O)[O-])n1C[C@H]1COC(C)(C)O1.
What is the InChIKey of 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-methyl-5-nitroimidazole?
The InChIKey is VRXSFTSKUVNICD-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-7-11-4-9(13(14)15)12(7)5-8-6-16-10(2,3)17-8/h4,8H,5-6H2,1-3H3/t8-/m0/s1.
What are the key properties of 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-methyl-5-nitroimidazole?
1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-methyl-5-nitroimidazole has a molecular weight of 241.25 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-methyl-5-nitroimidazole is sourced from PubChem (CID 3009121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).