[(2R)-2-methylpiperazin-1-yl]-(4-nitro-1-propylpyrrol-2-yl)methanone

C13H20N4O3 — CID 82756049

IUPAC[(2R)-2-methylpiperazin-1-yl]-(4-nitro-1-propylpyrrol-2-yl)methanone
SMILESCCCn1cc([N+](=O)[O-])cc1C(=O)N1CCNC[C@H]1C
InChIInChI=1S/C13H20N4O3/c1-3-5-15-9-11(17(19)20)7-12(15)13(18)16-6-4-14-8-10(16)2/h7,9-10,14H,3-6,8H2,1-2H3/t10-/m1/s1
InChIKeyVTRCQLBMKJJMFQ-SNVBAGLBSA-N
MW280.33 g/mol
LogP1.24
Rot. Bonds4

About [(2R)-2-methylpiperazin-1-yl]-(4-nitro-1-propylpyrrol-2-yl)methanone

[(2R)-2-methylpiperazin-1-yl]-(4-nitro-1-propylpyrrol-2-yl)methanone (PubChem CID 82756049) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is [(2R)-2-methylpiperazin-1-yl]-(4-nitro-1-propylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(2R)-2-methylpiperazin-1-yl]-(4-nitro-1-propylpyrrol-2-yl)methanone
PubChem CID82756049
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name[(2R)-2-methylpiperazin-1-yl]-(4-nitro-1-propylpyrrol-2-yl)methanone
SMILESCCCn1cc([N+](=O)[O-])cc1C(=O)N1CCNC[C@H]1C
InChIInChI=1S/C13H20N4O3/c1-3-5-15-9-11(17(19)20)7-12(15)13(18)16-6-4-14-8-10(16)2/h7,9-10,14H,3-6,8H2,1-2H3/t10-/m1/s1
InChIKeyVTRCQLBMKJJMFQ-SNVBAGLBSA-N
XLogP1.24
TPSA80.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.24
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 [(2R)-2-methylpiperazin-1-yl]-(4-nitro-1-propylpyrrol-2-yl)methanone?
The IUPAC name of [(2R)-2-methylpiperazin-1-yl]-(4-nitro-1-propylpyrrol-2-yl)methanone (CID 82756049) is [(2R)-2-methylpiperazin-1-yl]-(4-nitro-1-propylpyrrol-2-yl)methanone.
What is the SMILES notation for [(2R)-2-methylpiperazin-1-yl]-(4-nitro-1-propylpyrrol-2-yl)methanone?
The canonical SMILES for [(2R)-2-methylpiperazin-1-yl]-(4-nitro-1-propylpyrrol-2-yl)methanone is CCCn1cc([N+](=O)[O-])cc1C(=O)N1CCNC[C@H]1C.
What is the InChIKey of [(2R)-2-methylpiperazin-1-yl]-(4-nitro-1-propylpyrrol-2-yl)methanone?
The InChIKey is VTRCQLBMKJJMFQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-3-5-15-9-11(17(19)20)7-12(15)13(18)16-6-4-14-8-10(16)2/h7,9-10,14H,3-6,8H2,1-2H3/t10-/m1/s1.
What are the key properties of [(2R)-2-methylpiperazin-1-yl]-(4-nitro-1-propylpyrrol-2-yl)methanone?
[(2R)-2-methylpiperazin-1-yl]-(4-nitro-1-propylpyrrol-2-yl)methanone has a molecular weight of 280.33 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-methylpiperazin-1-yl]-(4-nitro-1-propylpyrrol-2-yl)methanone is sourced from PubChem (CID 82756049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).