5-(3-methylpyrrolidin-3-yl)-1-[(2-nitrophenyl)methyl]imidazole

C15H18N4O2 — CID 114719094

IUPAC5-(3-methylpyrrolidin-3-yl)-1-[(2-nitrophenyl)methyl]imidazole
SMILESCC1(c2cncn2Cc2ccccc2[N+](=O)[O-])CCNC1
InChIInChI=1S/C15H18N4O2/c1-15(6-7-16-10-15)14-8-17-11-18(14)9-12-4-2-3-5-13(12)19(20)21/h2-5,8,11,16H,6-7,9-10H2,1H3
InChIKeyUUXMZZRXIWWBKI-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.09
Rot. Bonds4

About 5-(3-methylpyrrolidin-3-yl)-1-[(2-nitrophenyl)methyl]imidazole

5-(3-methylpyrrolidin-3-yl)-1-[(2-nitrophenyl)methyl]imidazole (PubChem CID 114719094) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 5-(3-methylpyrrolidin-3-yl)-1-[(2-nitrophenyl)methyl]imidazole.

Molecular Properties

Compound Name5-(3-methylpyrrolidin-3-yl)-1-[(2-nitrophenyl)methyl]imidazole
PubChem CID114719094
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name5-(3-methylpyrrolidin-3-yl)-1-[(2-nitrophenyl)methyl]imidazole
SMILESCC1(c2cncn2Cc2ccccc2[N+](=O)[O-])CCNC1
InChIInChI=1S/C15H18N4O2/c1-15(6-7-16-10-15)14-8-17-11-18(14)9-12-4-2-3-5-13(12)19(20)21/h2-5,8,11,16H,6-7,9-10H2,1H3
InChIKeyUUXMZZRXIWWBKI-UHFFFAOYSA-N
XLogP2.09
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.09
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

1-[(2,5-difluorophenyl)methyl]-5-(3-methylpyrrolidin-3-yl)imidazole
CID 114720615
4-(3-benzylimidazol-4-yl)-4-methylpiperidine
CID 114716257
1-[(3-fluorophenyl)methyl]-5-(3-methylpyrrolidin-3-yl)imidazole
CID 114717837
1-[(2-nitrophenyl)methyl]-5-phenylimidazole
CID 58294124
1-(3-methylbut-2-enyl)-5-(3-methylpyrrolidin-3-yl)imidazole
CID 106194376
N,N-dimethyl-2-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]ethanamine
CID 114717474
1-[(4-ethylcyclohexyl)methyl]-5-(3-methylpyrrolidin-3-yl)imidazole
CID 114719456
N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]-1-(2-nitrophenyl)methanamine;hydrochloride
CID 120898493
2-amino-2-[3-[(2-nitrophenyl)methyl]imidazol-4-yl]ethanol
CID 114705003
4,4-dimethyl-1-[(2-nitrophenyl)methyl]piperidine
CID 174618434
4-methyl-4-[3-[(1-methylpyrazol-3-yl)methyl]imidazol-4-yl]piperidine
CID 114721609
N-[(2-nitrophenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106980545

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylpyrrolidin-3-yl)-1-[(2-nitrophenyl)methyl]imidazole?
The IUPAC name of 5-(3-methylpyrrolidin-3-yl)-1-[(2-nitrophenyl)methyl]imidazole (CID 114719094) is 5-(3-methylpyrrolidin-3-yl)-1-[(2-nitrophenyl)methyl]imidazole.
What is the SMILES notation for 5-(3-methylpyrrolidin-3-yl)-1-[(2-nitrophenyl)methyl]imidazole?
The canonical SMILES for 5-(3-methylpyrrolidin-3-yl)-1-[(2-nitrophenyl)methyl]imidazole is CC1(c2cncn2Cc2ccccc2[N+](=O)[O-])CCNC1.
What is the InChIKey of 5-(3-methylpyrrolidin-3-yl)-1-[(2-nitrophenyl)methyl]imidazole?
The InChIKey is UUXMZZRXIWWBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-15(6-7-16-10-15)14-8-17-11-18(14)9-12-4-2-3-5-13(12)19(20)21/h2-5,8,11,16H,6-7,9-10H2,1H3.
What are the key properties of 5-(3-methylpyrrolidin-3-yl)-1-[(2-nitrophenyl)methyl]imidazole?
5-(3-methylpyrrolidin-3-yl)-1-[(2-nitrophenyl)methyl]imidazole has a molecular weight of 286.33 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylpyrrolidin-3-yl)-1-[(2-nitrophenyl)methyl]imidazole is sourced from PubChem (CID 114719094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).