1-methyl-4-nitro-5-(pyrrolidin-2-ylmethoxy)imidazole

C9H14N4O3 — CID 62348752

IUPAC1-methyl-4-nitro-5-(pyrrolidin-2-ylmethoxy)imidazole
SMILESCn1cnc([N+](=O)[O-])c1OCC1CCCN1
InChIInChI=1S/C9H14N4O3/c1-12-6-11-8(13(14)15)9(12)16-5-7-3-2-4-10-7/h6-7,10H,2-5H2,1H3
InChIKeyOKZKTSFJPBFGSQ-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.46
Rot. Bonds4

About 1-methyl-4-nitro-5-(pyrrolidin-2-ylmethoxy)imidazole

1-methyl-4-nitro-5-(pyrrolidin-2-ylmethoxy)imidazole (PubChem CID 62348752) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 1-methyl-4-nitro-5-(pyrrolidin-2-ylmethoxy)imidazole.

Molecular Properties

Compound Name1-methyl-4-nitro-5-(pyrrolidin-2-ylmethoxy)imidazole
PubChem CID62348752
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name1-methyl-4-nitro-5-(pyrrolidin-2-ylmethoxy)imidazole
SMILESCn1cnc([N+](=O)[O-])c1OCC1CCCN1
InChIInChI=1S/C9H14N4O3/c1-12-6-11-8(13(14)15)9(12)16-5-7-3-2-4-10-7/h6-7,10H,2-5H2,1H3
InChIKeyOKZKTSFJPBFGSQ-UHFFFAOYSA-N
XLogP0.46
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.46
H-Bond Donors ≤ 51
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

3-methyl-5-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylimidazol-4-amine
CID 106641511
6-methyl-3-nitro-2-(pyrrolidin-2-ylmethoxy)pyridine
CID 81137313
O-(3-methyl-5-nitroimidazol-4-yl)hydroxylamine
CID 79420788
2-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]pyrrolidine
CID 113334615
1-methyl-4-nitro-5-(2-pyrrolidin-2-ylpyrrolidin-1-yl)imidazole
CID 62275463
(2R)-2-[(4-methoxy-2-nitrophenoxy)methyl]pyrrolidine
CID 102820051
2-[(3-ethoxy-5-nitrophenoxy)methyl]pyrrolidine
CID 80744438
2-[(2-fluoro-5-methoxy-4-nitrophenoxy)methyl]pyrrolidine
CID 107260637
(2R)-2-[(2-chloro-6-nitrophenoxy)methyl]pyrrolidine
CID 107716862
(2S)-2-[(4-bromo-2-nitrophenoxy)methyl]pyrrolidine
CID 94406471
2-[(3-nitro-5-propoxyphenoxy)methyl]pyrrolidine
CID 80744324
6-methoxy-3-nitro-2-(piperidin-2-ylmethoxy)pyridine
CID 115323416

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-5-(pyrrolidin-2-ylmethoxy)imidazole?
The IUPAC name of 1-methyl-4-nitro-5-(pyrrolidin-2-ylmethoxy)imidazole (CID 62348752) is 1-methyl-4-nitro-5-(pyrrolidin-2-ylmethoxy)imidazole.
What is the SMILES notation for 1-methyl-4-nitro-5-(pyrrolidin-2-ylmethoxy)imidazole?
The canonical SMILES for 1-methyl-4-nitro-5-(pyrrolidin-2-ylmethoxy)imidazole is Cn1cnc([N+](=O)[O-])c1OCC1CCCN1.
What is the InChIKey of 1-methyl-4-nitro-5-(pyrrolidin-2-ylmethoxy)imidazole?
The InChIKey is OKZKTSFJPBFGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-12-6-11-8(13(14)15)9(12)16-5-7-3-2-4-10-7/h6-7,10H,2-5H2,1H3.
What are the key properties of 1-methyl-4-nitro-5-(pyrrolidin-2-ylmethoxy)imidazole?
1-methyl-4-nitro-5-(pyrrolidin-2-ylmethoxy)imidazole has a molecular weight of 226.24 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-5-(pyrrolidin-2-ylmethoxy)imidazole is sourced from PubChem (CID 62348752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).