(2-fluoro-4-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride

C12H15ClFN3O3 — CID 119472828

IUPAC(2-fluoro-4-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1CNCCN1C(=O)c1ccc([N+](=O)[O-])cc1F.Cl
InChIInChI=1S/C12H14FN3O3.ClH/c1-8-7-14-4-5-15(8)12(17)10-3-2-9(16(18)19)6-11(10)13;/h2-3,6,8,14H,4-5,7H2,1H3;1H
InChIKeyJZGHJKQXJZXVFB-UHFFFAOYSA-N
MW303.72 g/mol
LogP1.59
Rot. Bonds2

About (2-fluoro-4-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride

(2-fluoro-4-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 119472828) has the molecular formula C12H15ClFN3O3 and a molecular weight of 303.72 g/mol. Its IUPAC name is (2-fluoro-4-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(2-fluoro-4-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
PubChem CID119472828
Molecular FormulaC12H15ClFN3O3
Molecular Weight303.72 g/mol
Exact Mass303.08
IUPAC Name(2-fluoro-4-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1CNCCN1C(=O)c1ccc([N+](=O)[O-])cc1F.Cl
InChIInChI=1S/C12H14FN3O3.ClH/c1-8-7-14-4-5-15(8)12(17)10-3-2-9(16(18)19)6-11(10)13;/h2-3,6,8,14H,4-5,7H2,1H3;1H
InChIKeyJZGHJKQXJZXVFB-UHFFFAOYSA-N
XLogP1.59
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 51.59
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-fluoro-4-methylphenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472703
(4-bromo-2-fluorophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82705543
(5-chloro-2-fluorophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472374
(2,5-difluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705670
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(2-fluoro-4-nitrophenyl)methanone
CID 102679493
2-(2-chloro-4-nitrophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119471752
(E)-1-[(2S)-2-methylpiperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 82705198
(1-methyl-4-nitropyrrol-2-yl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82705263
(2,4-dichlorophenyl)-(2-methylpiperazin-1-yl)methanone
CID 62672241
(2-methylpiperazin-1-yl)-(3-methylsulfonyl-5-nitrophenyl)methanone;hydrochloride
CID 119473578
(5-fluoro-2-methylphenyl)-(2-methylpiperazin-1-yl)methanone
CID 63047401
(2R)-1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 78922399

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of (2-fluoro-4-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride (CID 119472828) is (2-fluoro-4-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (2-fluoro-4-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for (2-fluoro-4-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride is CC1CNCCN1C(=O)c1ccc([N+](=O)[O-])cc1F.Cl.
What is the InChIKey of (2-fluoro-4-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is JZGHJKQXJZXVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O3.ClH/c1-8-7-14-4-5-15(8)12(17)10-3-2-9(16(18)19)6-11(10)13;/h2-3,6,8,14H,4-5,7H2,1H3;1H.
What are the key properties of (2-fluoro-4-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride?
(2-fluoro-4-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 303.72 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119472828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).