1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone

C13H17N3O3 — CID 115737304

IUPAC1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone
SMILESCC1CN(C(=O)Cc2cccc([N+](=O)[O-])c2)CCN1
InChIInChI=1S/C13H17N3O3/c1-10-9-15(6-5-14-10)13(17)8-11-3-2-4-12(7-11)16(18)19/h2-4,7,10,14H,5-6,8-9H2,1H3
InChIKeyPYIHFZXPBCRIOZ-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.96
Rot. Bonds3

About 1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone

1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone (PubChem CID 115737304) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone
PubChem CID115737304
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone
SMILESCC1CN(C(=O)Cc2cccc([N+](=O)[O-])c2)CCN1
InChIInChI=1S/C13H17N3O3/c1-10-9-15(6-5-14-10)13(17)8-11-3-2-4-12(7-11)16(18)19/h2-4,7,10,14H,5-6,8-9H2,1H3
InChIKeyPYIHFZXPBCRIOZ-UHFFFAOYSA-N
XLogP0.96
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone;hydrochloride
CID 119578582
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(3-nitrophenyl)ethanone
CID 104541093
1-[(3S)-3-methylpiperazin-1-yl]-2-(3-nitrophenyl)propan-1-one
CID 106592277
2-(3-nitrophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride
CID 119999431
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone
CID 111487194
2-(4-aminophenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 122080587
2-(4-chlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 81428539
2-(3-bromo-4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 84607778
1-(2,3-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)propan-1-one;hydrochloride
CID 120572423
sodium 2-(3-nitrophenyl)acetate
CID 20571503
(3-methylpiperazin-1-yl)-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone
CID 119580818
2-(2,6-dimethoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 119579172

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone?
The IUPAC name of 1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone (CID 115737304) is 1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone.
What is the SMILES notation for 1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone?
The canonical SMILES for 1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone is CC1CN(C(=O)Cc2cccc([N+](=O)[O-])c2)CCN1.
What is the InChIKey of 1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone?
The InChIKey is PYIHFZXPBCRIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-10-9-15(6-5-14-10)13(17)8-11-3-2-4-12(7-11)16(18)19/h2-4,7,10,14H,5-6,8-9H2,1H3.
What are the key properties of 1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone?
1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone has a molecular weight of 263.30 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone is sourced from PubChem (CID 115737304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).