1-[(2,4-dinitrophenyl)methyl]-2,2-dimethylpiperazine

C13H18N4O4 — CID 66221367

IUPAC1-[(2,4-dinitrophenyl)methyl]-2,2-dimethylpiperazine
SMILESCC1(C)CNCCN1Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O4/c1-13(2)9-14-5-6-15(13)8-10-3-4-11(16(18)19)7-12(10)17(20)21/h3-4,7,14H,5-6,8-9H2,1-2H3
InChIKeyWSCHBIFOXIPGCK-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.69
Rot. Bonds4

About 1-[(2,4-dinitrophenyl)methyl]-2,2-dimethylpiperazine

1-[(2,4-dinitrophenyl)methyl]-2,2-dimethylpiperazine (PubChem CID 66221367) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-[(2,4-dinitrophenyl)methyl]-2,2-dimethylpiperazine.

Molecular Properties

Compound Name1-[(2,4-dinitrophenyl)methyl]-2,2-dimethylpiperazine
PubChem CID66221367
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name1-[(2,4-dinitrophenyl)methyl]-2,2-dimethylpiperazine
SMILESCC1(C)CNCCN1Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O4/c1-13(2)9-14-5-6-15(13)8-10-3-4-11(16(18)19)7-12(10)17(20)21/h3-4,7,14H,5-6,8-9H2,1-2H3
InChIKeyWSCHBIFOXIPGCK-UHFFFAOYSA-N
XLogP1.69
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-[(2,4-dinitrophenyl)methyl]-2,2-dimethylpiperazine?
The IUPAC name of 1-[(2,4-dinitrophenyl)methyl]-2,2-dimethylpiperazine (CID 66221367) is 1-[(2,4-dinitrophenyl)methyl]-2,2-dimethylpiperazine.
What is the SMILES notation for 1-[(2,4-dinitrophenyl)methyl]-2,2-dimethylpiperazine?
The canonical SMILES for 1-[(2,4-dinitrophenyl)methyl]-2,2-dimethylpiperazine is CC1(C)CNCCN1Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-[(2,4-dinitrophenyl)methyl]-2,2-dimethylpiperazine?
The InChIKey is WSCHBIFOXIPGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-13(2)9-14-5-6-15(13)8-10-3-4-11(16(18)19)7-12(10)17(20)21/h3-4,7,14H,5-6,8-9H2,1-2H3.
What are the key properties of 1-[(2,4-dinitrophenyl)methyl]-2,2-dimethylpiperazine?
1-[(2,4-dinitrophenyl)methyl]-2,2-dimethylpiperazine has a molecular weight of 294.31 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dinitrophenyl)methyl]-2,2-dimethylpiperazine is sourced from PubChem (CID 66221367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).