(3-methyl-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone

C16H22N4O3 — CID 120997266

IUPAC(3-methyl-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCC(N3CCNCC3)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H22N4O3/c1-12-8-13(10-15(9-12)20(22)23)16(21)19-5-2-14(11-19)18-6-3-17-4-7-18/h8-10,14,17H,2-7,11H2,1H3
InChIKeyWEABORLRCQALMB-UHFFFAOYSA-N
MW318.38 g/mol
LogP1.02
Rot. Bonds3

About (3-methyl-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone

(3-methyl-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone (PubChem CID 120997266) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is (3-methyl-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3-methyl-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
PubChem CID120997266
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name(3-methyl-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCC(N3CCNCC3)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H22N4O3/c1-12-8-13(10-15(9-12)20(22)23)16(21)19-5-2-14(11-19)18-6-3-17-4-7-18/h8-10,14,17H,2-7,11H2,1H3
InChIKeyWEABORLRCQALMB-UHFFFAOYSA-N
XLogP1.02
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.02
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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Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (3-methyl-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone (CID 120997266) is (3-methyl-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (3-methyl-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (3-methyl-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone is Cc1cc(C(=O)N2CCC(N3CCNCC3)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of (3-methyl-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The InChIKey is WEABORLRCQALMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-12-8-13(10-15(9-12)20(22)23)16(21)19-5-2-14(11-19)18-6-3-17-4-7-18/h8-10,14,17H,2-7,11H2,1H3.
What are the key properties of (3-methyl-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
(3-methyl-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone has a molecular weight of 318.38 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 120997266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).