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

C13H17N3O3 — CID 762145

IUPAC(4-methyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(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
InChIKeyDYQYWORUNRWKRG-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.29
Rot. Bonds2

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

(4-methyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 762145) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is (4-methyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-methyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
PubChem CID762145
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name(4-methyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(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
InChIKeyDYQYWORUNRWKRG-UHFFFAOYSA-N
XLogP1.29
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.29
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (4-methyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone (CID 762145) is (4-methyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-methyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (4-methyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone is Cc1ccc(C(=O)N2CCN(C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of (4-methyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is DYQYWORUNRWKRG-UHFFFAOYSA-N. 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.
What are the key properties of (4-methyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone?
(4-methyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 263.30 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 762145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).