2-(2-chloro-4-nitrophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride

C13H17Cl2N3O3 — CID 119471752

IUPAC2-(2-chloro-4-nitrophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
SMILESCC1CNCCN1C(=O)Cc1ccc([N+](=O)[O-])cc1Cl.Cl
InChIInChI=1S/C13H16ClN3O3.ClH/c1-9-8-15-4-5-16(9)13(18)6-10-2-3-11(17(19)20)7-12(10)14;/h2-3,7,9,15H,4-6,8H2,1H3;1H
InChIKeyCBSZGUQXDCNAIW-UHFFFAOYSA-N
MW334.20 g/mol
LogP2.03
Rot. Bonds3

About 2-(2-chloro-4-nitrophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride

2-(2-chloro-4-nitrophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride (PubChem CID 119471752) has the molecular formula C13H17Cl2N3O3 and a molecular weight of 334.20 g/mol. Its IUPAC name is 2-(2-chloro-4-nitrophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-(2-chloro-4-nitrophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
PubChem CID119471752
Molecular FormulaC13H17Cl2N3O3
Molecular Weight334.20 g/mol
Exact Mass333.06
IUPAC Name2-(2-chloro-4-nitrophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
SMILESCC1CNCCN1C(=O)Cc1ccc([N+](=O)[O-])cc1Cl.Cl
InChIInChI=1S/C13H16ClN3O3.ClH/c1-9-8-15-4-5-16(9)13(18)6-10-2-3-11(17(19)20)7-12(10)14;/h2-3,7,9,15H,4-6,8H2,1H3;1H
InChIKeyCBSZGUQXDCNAIW-UHFFFAOYSA-N
XLogP2.03
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 52.03
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

2-(2-chloro-4-nitrophenyl)-1-[2-(2-chlorophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120738607
2-(2-chloro-4-nitrophenyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 172639804
2-(4-chlorophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119473269
(2-fluoro-4-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472828
(2R)-1-(2-chloro-4-nitrophenyl)-2-methylpiperazine
CID 66835625
1-[2-(2-chloro-4-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 119356559
N-methyl-N-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]-3-nitrobenzenesulfonamide;hydrochloride
CID 119471305
[1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119471355
(E)-1-[(2S)-2-methylpiperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 82705198
1-(2-methylpiperazin-1-yl)-4-(4-nitroanilino)butan-1-one
CID 119472449
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone
CID 119436072
(2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperazine
CID 82761275

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-nitrophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride?
The IUPAC name of 2-(2-chloro-4-nitrophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride (CID 119471752) is 2-(2-chloro-4-nitrophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-(2-chloro-4-nitrophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride?
The canonical SMILES for 2-(2-chloro-4-nitrophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride is CC1CNCCN1C(=O)Cc1ccc([N+](=O)[O-])cc1Cl.Cl.
What is the InChIKey of 2-(2-chloro-4-nitrophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride?
The InChIKey is CBSZGUQXDCNAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3.ClH/c1-9-8-15-4-5-16(9)13(18)6-10-2-3-11(17(19)20)7-12(10)14;/h2-3,7,9,15H,4-6,8H2,1H3;1H.
What are the key properties of 2-(2-chloro-4-nitrophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride?
2-(2-chloro-4-nitrophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride has a molecular weight of 334.20 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-nitrophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 119471752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).