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

C13H18ClN3O3 — CID 119578582

IUPAC1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone;hydrochloride
SMILESCC1CN(C(=O)Cc2cccc([N+](=O)[O-])c2)CCN1.Cl
InChIInChI=1S/C13H17N3O3.ClH/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;1H
InChIKeyNWPJXNSMRYWFTO-UHFFFAOYSA-N
MW299.76 g/mol
LogP1.38
Rot. Bonds3

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

1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone;hydrochloride (PubChem CID 119578582) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is 1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone;hydrochloride
PubChem CID119578582
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone;hydrochloride
SMILESCC1CN(C(=O)Cc2cccc([N+](=O)[O-])c2)CCN1.Cl
InChIInChI=1S/C13H17N3O3.ClH/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;1H
InChIKeyNWPJXNSMRYWFTO-UHFFFAOYSA-N
XLogP1.38
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.38
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
CID 115737304
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(3-nitrophenyl)ethanone
CID 104541093
2-(3-nitrophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride
CID 119999431
1-[(3S)-3-methylpiperazin-1-yl]-2-(3-nitrophenyl)propan-1-one
CID 106592277
2-(4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119577033
1-(2,3-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)propan-1-one;hydrochloride
CID 120572423
2-(3,5-difluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone;hydrochloride
CID 176516377
1-(3-methylpiperazin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119260845
2-[3-[(2-methylphenyl)methoxy]phenyl]-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119576623
(2-methyl-5-nitrophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576802
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone
CID 111487194
2-(4-chlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 81428539

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone;hydrochloride?
The IUPAC name of 1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone;hydrochloride (CID 119578582) is 1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone;hydrochloride.
What is the SMILES notation for 1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone;hydrochloride?
The canonical SMILES for 1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone;hydrochloride is CC1CN(C(=O)Cc2cccc([N+](=O)[O-])c2)CCN1.Cl.
What is the InChIKey of 1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone;hydrochloride?
The InChIKey is NWPJXNSMRYWFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3.ClH/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;1H.
What are the key properties of 1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone;hydrochloride?
1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone;hydrochloride has a molecular weight of 299.76 g/mol, XLogP of 1.38, 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;hydrochloride is sourced from PubChem (CID 119578582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).