cyclopropyl-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C14H17N3O3 — CID 2931965

IUPACcyclopropyl-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(C1CC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H17N3O3/c18-14(11-1-2-11)16-9-7-15(8-10-16)12-3-5-13(6-4-12)17(19)20/h3-6,11H,1-2,7-10H2
InChIKeyQMLCDULZLVKAOG-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.65
Rot. Bonds3

About cyclopropyl-[4-(4-nitrophenyl)piperazin-1-yl]methanone

cyclopropyl-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 2931965) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is cyclopropyl-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID2931965
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Namecyclopropyl-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(C1CC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H17N3O3/c18-14(11-1-2-11)16-9-7-15(8-10-16)12-3-5-13(6-4-12)17(19)20/h3-6,11H,1-2,7-10H2
InChIKeyQMLCDULZLVKAOG-UHFFFAOYSA-N
XLogP1.65
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 cyclopropyl-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 2931965) is cyclopropyl-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-(4-nitrophenyl)piperazin-1-yl]methanone is O=C(C1CC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of cyclopropyl-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is QMLCDULZLVKAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c18-14(11-1-2-11)16-9-7-15(8-10-16)12-3-5-13(6-4-12)17(19)20/h3-6,11H,1-2,7-10H2.
What are the key properties of cyclopropyl-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
cyclopropyl-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 275.31 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2931965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).