1-[4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone

C16H18N4O3 — CID 133336744

IUPAC1-[4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCCC2Cn2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H18N4O3/c1-12(21)13-4-5-15(16(9-13)20(22)23)19-7-2-3-14(19)10-18-8-6-17-11-18/h4-6,8-9,11,14H,2-3,7,10H2,1H3
InChIKeyKNYCYVWQQMSPJS-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.66
Rot. Bonds5

About 1-[4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone

1-[4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone (PubChem CID 133336744) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 1-[4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone
PubChem CID133336744
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name1-[4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCCC2Cn2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H18N4O3/c1-12(21)13-4-5-15(16(9-13)20(22)23)19-7-2-3-14(19)10-18-8-6-17-11-18/h4-6,8-9,11,14H,2-3,7,10H2,1H3
InChIKeyKNYCYVWQQMSPJS-UHFFFAOYSA-N
XLogP2.66
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.66
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

1-[[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]methyl]imidazole
CID 133336652
1-[3-nitro-4-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 97186322
1-[[1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl]imidazole
CID 133336647
1-[4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone
CID 133377343
1-[3-nitro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone
CID 47417225
1-[4-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone
CID 51076923
1-[4-[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 125141045
4-[2-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzamide
CID 60631710
(1-methylimidazol-2-yl)-[4-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-3-nitrophenyl]methanone
CID 133310911
1-[3-nitro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanone
CID 103703802
1-[3-nitro-4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]phenyl]ethanone
CID 122139062
(4-imidazol-1-yl-3-nitrophenyl)-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 55877791

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone (CID 133336744) is 1-[4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone is CC(=O)c1ccc(N2CCCC2Cn2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone?
The InChIKey is KNYCYVWQQMSPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-12(21)13-4-5-15(16(9-13)20(22)23)19-7-2-3-14(19)10-18-8-6-17-11-18/h4-6,8-9,11,14H,2-3,7,10H2,1H3.
What are the key properties of 1-[4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone?
1-[4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone has a molecular weight of 314.35 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone is sourced from PubChem (CID 133336744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).