1-(2-methylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone;hydrochloride

C13H18ClN3O4 — CID 119471386

IUPAC1-(2-methylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone;hydrochloride
SMILESCC1CNCCN1C(=O)COc1ccccc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H17N3O4.ClH/c1-10-8-14-6-7-15(10)13(17)9-20-12-5-3-2-4-11(12)16(18)19;/h2-5,10,14H,6-9H2,1H3;1H
InChIKeyUWONFGGFCKRESL-UHFFFAOYSA-N
MW315.76 g/mol
LogP1.22
Rot. Bonds4

About 1-(2-methylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone;hydrochloride

1-(2-methylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone;hydrochloride (PubChem CID 119471386) has the molecular formula C13H18ClN3O4 and a molecular weight of 315.76 g/mol. Its IUPAC name is 1-(2-methylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(2-methylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone;hydrochloride
PubChem CID119471386
Molecular FormulaC13H18ClN3O4
Molecular Weight315.76 g/mol
Exact Mass315.10
IUPAC Name1-(2-methylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone;hydrochloride
SMILESCC1CNCCN1C(=O)COc1ccccc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H17N3O4.ClH/c1-10-8-14-6-7-15(10)13(17)9-20-12-5-3-2-4-11(12)16(18)19;/h2-5,10,14H,6-9H2,1H3;1H
InChIKeyUWONFGGFCKRESL-UHFFFAOYSA-N
XLogP1.22
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 51.22
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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Related Compounds

1-(2-methylpiperazin-1-yl)-3-(2-nitrophenoxy)propan-1-one
CID 119472090
2-(2-methoxyphenoxy)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119469956
2-(2-chlorophenoxy)-1-(2-methylpiperazin-1-yl)ethanone
CID 119471869
2-(3-fluoro-4-nitrophenoxy)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119472145
2-(3-fluoro-4-nitrophenoxy)-1-(2-methylpiperazin-1-yl)ethanone
CID 119472146
2-(2,4-difluorophenoxy)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119471074
(4-ethoxy-3-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119471629
(3-methoxy-4-nitrophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 103866731
(3-methoxy-4-nitrophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 103866782
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride
CID 120739165
1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-2-(2-nitrophenoxy)ethanone
CID 56799765
2-(2,4-dimethylphenoxy)-1-(2-methylpiperazin-1-yl)ethanone
CID 119472369

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone;hydrochloride?
The IUPAC name of 1-(2-methylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone;hydrochloride (CID 119471386) is 1-(2-methylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone;hydrochloride.
What is the SMILES notation for 1-(2-methylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone;hydrochloride?
The canonical SMILES for 1-(2-methylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone;hydrochloride is CC1CNCCN1C(=O)COc1ccccc1[N+](=O)[O-].Cl.
What is the InChIKey of 1-(2-methylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone;hydrochloride?
The InChIKey is UWONFGGFCKRESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4.ClH/c1-10-8-14-6-7-15(10)13(17)9-20-12-5-3-2-4-11(12)16(18)19;/h2-5,10,14H,6-9H2,1H3;1H.
What are the key properties of 1-(2-methylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone;hydrochloride?
1-(2-methylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone;hydrochloride has a molecular weight of 315.76 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone;hydrochloride is sourced from PubChem (CID 119471386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).