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

C14H16N4O2 — CID 104942894

IUPAC1-[(3-nitrophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]imidazole
SMILESO=[N+]([O-])c1cccc(Cn2cncc2[C@@H]2CCCN2)c1
InChIInChI=1S/C14H16N4O2/c19-18(20)12-4-1-3-11(7-12)9-17-10-15-8-14(17)13-5-2-6-16-13/h1,3-4,7-8,10,13,16H,2,5-6,9H2/t13-/m0/s1
InChIKeyWHVAQTXPLOIIBJ-ZDUSSCGKSA-N
MW272.31 g/mol
LogP2.26
Rot. Bonds4

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

1-[(3-nitrophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]imidazole (PubChem CID 104942894) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 1-[(3-nitrophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]imidazole.

Molecular Properties

Compound Name1-[(3-nitrophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]imidazole
PubChem CID104942894
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name1-[(3-nitrophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]imidazole
SMILESO=[N+]([O-])c1cccc(Cn2cncc2[C@@H]2CCCN2)c1
InChIInChI=1S/C14H16N4O2/c19-18(20)12-4-1-3-11(7-12)9-17-10-15-8-14(17)13-5-2-6-16-13/h1,3-4,7-8,10,13,16H,2,5-6,9H2/t13-/m0/s1
InChIKeyWHVAQTXPLOIIBJ-ZDUSSCGKSA-N
XLogP2.26
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.26
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-[(3-methoxyphenyl)methyl]-5-pyrrolidin-2-ylimidazole
CID 114704435
1-[(4-methoxyphenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]imidazole
CID 104941677
2-methoxy-4-[(5-piperidin-2-ylimidazol-1-yl)methyl]pyridine
CID 114705840
(1R)-1-[3-[(3-nitrophenyl)methyl]imidazol-4-yl]ethanamine
CID 104942893
2-[2-(3-nitrophenyl)ethyl]pyrrolidine
CID 104703830
2-[3-(1H-pyrazol-4-ylmethyl)imidazol-4-yl]piperidine
CID 114705336
1-[2-(furan-2-yl)ethyl]-5-[(2S)-pyrrolidin-2-yl]imidazole
CID 104942485
5-[(5-pyrrolidin-2-ylimidazol-1-yl)methyl]-1,2-oxazole
CID 106422518
(2R)-2-(2-methoxy-5-nitrophenyl)pyrrolidine
CID 66519478
1-(2-ethylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole
CID 104943987
2-[5-[(2S)-pyrrolidin-2-yl]imidazol-1-yl]acetamide
CID 104942020
N-(2-methylpiperidin-3-yl)-2-(3-nitrophenyl)acetamide
CID 114695003

Frequently Asked Questions

What is the IUPAC name of 1-[(3-nitrophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]imidazole?
The IUPAC name of 1-[(3-nitrophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]imidazole (CID 104942894) is 1-[(3-nitrophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]imidazole.
What is the SMILES notation for 1-[(3-nitrophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]imidazole?
The canonical SMILES for 1-[(3-nitrophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]imidazole is O=[N+]([O-])c1cccc(Cn2cncc2[C@@H]2CCCN2)c1.
What is the InChIKey of 1-[(3-nitrophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]imidazole?
The InChIKey is WHVAQTXPLOIIBJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H16N4O2/c19-18(20)12-4-1-3-11(7-12)9-17-10-15-8-14(17)13-5-2-6-16-13/h1,3-4,7-8,10,13,16H,2,5-6,9H2/t13-/m0/s1.
What are the key properties of 1-[(3-nitrophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]imidazole?
1-[(3-nitrophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]imidazole has a molecular weight of 272.31 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-nitrophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]imidazole is sourced from PubChem (CID 104942894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).