(4-methyl-3-nitrophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone

C13H18N3O3+ — CID 6939085

IUPAC(4-methyl-3-nitrophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
SMILESCc1ccc(C(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c1-10-3-4-11(9-12(10)16(18)19)13(17)15-7-5-14(2)6-8-15/h3-4,9H,5-8H2,1-2H3/p+1
InChIKeyDYQYWORUNRWKRG-UHFFFAOYSA-O
MW264.31 g/mol
LogP-0.13
Rot. Bonds2

About (4-methyl-3-nitrophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone

(4-methyl-3-nitrophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone (PubChem CID 6939085) has the molecular formula C13H18N3O3+ and a molecular weight of 264.31 g/mol. Its IUPAC name is (4-methyl-3-nitrophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone.

Molecular Properties

Compound Name(4-methyl-3-nitrophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
PubChem CID6939085
Molecular FormulaC13H18N3O3+
Molecular Weight264.31 g/mol
Exact Mass264.13
IUPAC Name(4-methyl-3-nitrophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
SMILESCc1ccc(C(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c1-10-3-4-11(9-12(10)16(18)19)13(17)15-7-5-14(2)6-8-15/h3-4,9H,5-8H2,1-2H3/p+1
InChIKeyDYQYWORUNRWKRG-UHFFFAOYSA-O
XLogP-0.13
TPSA67.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

[4-(furan-3-carbonyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 32528473
[4-(methylamino)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 119562505
(4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 9151572
[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 4530606
[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6931777
(3-hydroxy-3-methylpyrrolidin-1-yl)-(4-methyl-3-nitrophenyl)methanone
CID 103726828
4-(4-methyl-3-nitrobenzoyl)-1,4-diazepan-2-one
CID 62896484
[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 51937054
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 8925286
(4-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 878223
[4-(ethylaminomethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119646891
2-cyclopentyl-N,N-diethyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]acetamide
CID 46024001

Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-nitrophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone?
The IUPAC name of (4-methyl-3-nitrophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone (CID 6939085) is (4-methyl-3-nitrophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone.
What is the SMILES notation for (4-methyl-3-nitrophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone?
The canonical SMILES for (4-methyl-3-nitrophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone is Cc1ccc(C(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of (4-methyl-3-nitrophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone?
The InChIKey is DYQYWORUNRWKRG-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17N3O3/c1-10-3-4-11(9-12(10)16(18)19)13(17)15-7-5-14(2)6-8-15/h3-4,9H,5-8H2,1-2H3/p+1.
What are the key properties of (4-methyl-3-nitrophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone?
(4-methyl-3-nitrophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone has a molecular weight of 264.31 g/mol, XLogP of -0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-nitrophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone is sourced from PubChem (CID 6939085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).