(2-bromo-4-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride

C12H15BrClN3O3 — CID 170995616

IUPAC(2-bromo-4-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride
SMILESC[C@H]1CN(C(=O)c2ccc([N+](=O)[O-])cc2Br)CCN1.Cl
InChIInChI=1S/C12H14BrN3O3.ClH/c1-8-7-15(5-4-14-8)12(17)10-3-2-9(16(18)19)6-11(10)13;/h2-3,6,8,14H,4-5,7H2,1H3;1H/t8-;/m0./s1
InChIKeyNKFIQCLAXNYFBJ-QRPNPIFTSA-N
MW364.63 g/mol
LogP2.21
Rot. Bonds2

About (2-bromo-4-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride

(2-bromo-4-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride (PubChem CID 170995616) has the molecular formula C12H15BrClN3O3 and a molecular weight of 364.63 g/mol. Its IUPAC name is (2-bromo-4-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(2-bromo-4-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride
PubChem CID170995616
Molecular FormulaC12H15BrClN3O3
Molecular Weight364.63 g/mol
Exact Mass363.00
IUPAC Name(2-bromo-4-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride
SMILESC[C@H]1CN(C(=O)c2ccc([N+](=O)[O-])cc2Br)CCN1.Cl
InChIInChI=1S/C12H14BrN3O3.ClH/c1-8-7-15(5-4-14-8)12(17)10-3-2-9(16(18)19)6-11(10)13;/h2-3,6,8,14H,4-5,7H2,1H3;1H/t8-;/m0./s1
InChIKeyNKFIQCLAXNYFBJ-QRPNPIFTSA-N
XLogP2.21
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.63
LogP ≤ 52.21
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-bromo-4-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 170995619
(2-methyl-5-nitrophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576802
(2-bromo-4-nitrophenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120569450
(2-bromo-3-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 172646893
(4-chloro-2-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427493
1-(2-bromo-4-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119349870
(5-fluoro-2-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81427969
(2-bromo-5-methylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427506
(4-bromo-2-hydroxyphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81427467
1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone;hydrochloride
CID 119578582
(2-chloro-4-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62642294
(2-bromo-5-fluoro-4-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 172914000

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride?
The IUPAC name of (2-bromo-4-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride (CID 170995616) is (2-bromo-4-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (2-bromo-4-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for (2-bromo-4-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride is C[C@H]1CN(C(=O)c2ccc([N+](=O)[O-])cc2Br)CCN1.Cl.
What is the InChIKey of (2-bromo-4-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride?
The InChIKey is NKFIQCLAXNYFBJ-QRPNPIFTSA-N. The full InChI is InChI=1S/C12H14BrN3O3.ClH/c1-8-7-15(5-4-14-8)12(17)10-3-2-9(16(18)19)6-11(10)13;/h2-3,6,8,14H,4-5,7H2,1H3;1H/t8-;/m0./s1.
What are the key properties of (2-bromo-4-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride?
(2-bromo-4-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride has a molecular weight of 364.63 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 170995616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).