N-[1-(3-imidazol-1-yl-4-nitrophenyl)pyrrolidin-3-yl]acetamide

C15H17N5O3 — CID 118952432

IUPACN-[1-(3-imidazol-1-yl-4-nitrophenyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(c2ccc([N+](=O)[O-])c(-n3ccnc3)c2)C1
InChIInChI=1S/C15H17N5O3/c1-11(21)17-12-4-6-18(9-12)13-2-3-14(20(22)23)15(8-13)19-7-5-16-10-19/h2-3,5,7-8,10,12H,4,6,9H2,1H3,(H,17,21)
InChIKeyPPZNYNYGNBDBNY-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.50
Rot. Bonds4

About N-[1-(3-imidazol-1-yl-4-nitrophenyl)pyrrolidin-3-yl]acetamide

N-[1-(3-imidazol-1-yl-4-nitrophenyl)pyrrolidin-3-yl]acetamide (PubChem CID 118952432) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is N-[1-(3-imidazol-1-yl-4-nitrophenyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-(3-imidazol-1-yl-4-nitrophenyl)pyrrolidin-3-yl]acetamide
PubChem CID118952432
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC NameN-[1-(3-imidazol-1-yl-4-nitrophenyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(c2ccc([N+](=O)[O-])c(-n3ccnc3)c2)C1
InChIInChI=1S/C15H17N5O3/c1-11(21)17-12-4-6-18(9-12)13-2-3-14(20(22)23)15(8-13)19-7-5-16-10-19/h2-3,5,7-8,10,12H,4,6,9H2,1H3,(H,17,21)
InChIKeyPPZNYNYGNBDBNY-UHFFFAOYSA-N
XLogP1.50
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.50
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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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-imidazol-1-yl-4-nitrophenyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[1-(3-imidazol-1-yl-4-nitrophenyl)pyrrolidin-3-yl]acetamide (CID 118952432) is N-[1-(3-imidazol-1-yl-4-nitrophenyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[1-(3-imidazol-1-yl-4-nitrophenyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[1-(3-imidazol-1-yl-4-nitrophenyl)pyrrolidin-3-yl]acetamide is CC(=O)NC1CCN(c2ccc([N+](=O)[O-])c(-n3ccnc3)c2)C1.
What is the InChIKey of N-[1-(3-imidazol-1-yl-4-nitrophenyl)pyrrolidin-3-yl]acetamide?
The InChIKey is PPZNYNYGNBDBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-11(21)17-12-4-6-18(9-12)13-2-3-14(20(22)23)15(8-13)19-7-5-16-10-19/h2-3,5,7-8,10,12H,4,6,9H2,1H3,(H,17,21).
What are the key properties of N-[1-(3-imidazol-1-yl-4-nitrophenyl)pyrrolidin-3-yl]acetamide?
N-[1-(3-imidazol-1-yl-4-nitrophenyl)pyrrolidin-3-yl]acetamide has a molecular weight of 315.33 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-imidazol-1-yl-4-nitrophenyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 118952432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).