(2-methyl-5-nitrophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride

C13H18ClN3O3 — CID 119576802

IUPAC(2-methyl-5-nitrophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)N1CCNC(C)C1.Cl
InChIInChI=1S/C13H17N3O3.ClH/c1-9-3-4-11(16(18)19)7-12(9)13(17)15-6-5-14-10(2)8-15;/h3-4,7,10,14H,5-6,8H2,1-2H3;1H
InChIKeyQYKMZIONBPVLJY-UHFFFAOYSA-N
MW299.76 g/mol
LogP1.76
Rot. Bonds2

About (2-methyl-5-nitrophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride

(2-methyl-5-nitrophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 119576802) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is (2-methyl-5-nitrophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(2-methyl-5-nitrophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
PubChem CID119576802
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name(2-methyl-5-nitrophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)N1CCNC(C)C1.Cl
InChIInChI=1S/C13H17N3O3.ClH/c1-9-3-4-11(16(18)19)7-12(9)13(17)15-6-5-14-10(2)8-15;/h3-4,7,10,14H,5-6,8H2,1-2H3;1H
InChIKeyQYKMZIONBPVLJY-UHFFFAOYSA-N
XLogP1.76
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.76
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)-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride
CID 170995616
(2-bromo-4-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 170995619
(5-fluoro-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119579929
(5-chloro-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 82883730
(2-methyl-5-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124591259
(4-chloro-3-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone
CID 114683137
(3-bromopiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone
CID 80660382
(3-amino-5-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone
CID 79992614
[3-(methylamino)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 62534652
(4-chloro-2-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427493
(5-fluoro-2-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81427969
3-methyl-1-[(2-methyl-4-nitrophenyl)methyl]piperazine
CID 166643113

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-nitrophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of (2-methyl-5-nitrophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride (CID 119576802) is (2-methyl-5-nitrophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (2-methyl-5-nitrophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for (2-methyl-5-nitrophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride is Cc1ccc([N+](=O)[O-])cc1C(=O)N1CCNC(C)C1.Cl.
What is the InChIKey of (2-methyl-5-nitrophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is QYKMZIONBPVLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3.ClH/c1-9-3-4-11(16(18)19)7-12(9)13(17)15-6-5-14-10(2)8-15;/h3-4,7,10,14H,5-6,8H2,1-2H3;1H.
What are the key properties of (2-methyl-5-nitrophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride?
(2-methyl-5-nitrophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 299.76 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-nitrophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119576802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).