1-[5-(4-cyclopropylpiperazin-1-yl)-2-nitrophenyl]ethanone

C15H19N3O3 — CID 104613562

IUPAC1-[5-(4-cyclopropylpiperazin-1-yl)-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(N2CCN(C3CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O3/c1-11(19)14-10-13(4-5-15(14)18(20)21)17-8-6-16(7-9-17)12-2-3-12/h4-5,10,12H,2-3,6-9H2,1H3
InChIKeyCFBOUJDEKUTDNM-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.08
Rot. Bonds4

About 1-[5-(4-cyclopropylpiperazin-1-yl)-2-nitrophenyl]ethanone

1-[5-(4-cyclopropylpiperazin-1-yl)-2-nitrophenyl]ethanone (PubChem CID 104613562) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-[5-(4-cyclopropylpiperazin-1-yl)-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-(4-cyclopropylpiperazin-1-yl)-2-nitrophenyl]ethanone
PubChem CID104613562
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name1-[5-(4-cyclopropylpiperazin-1-yl)-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(N2CCN(C3CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O3/c1-11(19)14-10-13(4-5-15(14)18(20)21)17-8-6-16(7-9-17)12-2-3-12/h4-5,10,12H,2-3,6-9H2,1H3
InChIKeyCFBOUJDEKUTDNM-UHFFFAOYSA-N
XLogP2.08
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.08
H-Bond Donors ≤ 50
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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Related Compounds

5-(4-cyclopropylpiperazin-1-yl)-2-nitrobenzamide
CID 151253767
1-[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104613685
1-[5-[4-(hydroxymethyl)piperidin-1-yl]-2-nitrophenyl]ethanone
CID 104613497
1-[5-(4,4-dimethylazepan-1-yl)-2-nitrophenyl]ethanone
CID 104613663
1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-nitrophenyl]ethanone
CID 104613648
1-[2-nitro-5-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone
CID 114538234
1-[5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613660
1-(3-acetyl-4-nitrophenyl)piperidine-3-carboxamide
CID 104613470
1-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrophenyl]ethanone
CID 104613698
2-nitro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid
CID 66736354
1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613541
1-[5-(2,5-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104613666

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-cyclopropylpiperazin-1-yl)-2-nitrophenyl]ethanone?
The IUPAC name of 1-[5-(4-cyclopropylpiperazin-1-yl)-2-nitrophenyl]ethanone (CID 104613562) is 1-[5-(4-cyclopropylpiperazin-1-yl)-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-(4-cyclopropylpiperazin-1-yl)-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-(4-cyclopropylpiperazin-1-yl)-2-nitrophenyl]ethanone is CC(=O)c1cc(N2CCN(C3CC3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[5-(4-cyclopropylpiperazin-1-yl)-2-nitrophenyl]ethanone?
The InChIKey is CFBOUJDEKUTDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-11(19)14-10-13(4-5-15(14)18(20)21)17-8-6-16(7-9-17)12-2-3-12/h4-5,10,12H,2-3,6-9H2,1H3.
What are the key properties of 1-[5-(4-cyclopropylpiperazin-1-yl)-2-nitrophenyl]ethanone?
1-[5-(4-cyclopropylpiperazin-1-yl)-2-nitrophenyl]ethanone has a molecular weight of 289.33 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-cyclopropylpiperazin-1-yl)-2-nitrophenyl]ethanone is sourced from PubChem (CID 104613562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).