1,2-dimethyl-4-nitro-4-(2,4,6-trimethylphenyl)pyrazolidine-3,5-dione

C14H17N3O4 — CID 21262190

IUPAC1,2-dimethyl-4-nitro-4-(2,4,6-trimethylphenyl)pyrazolidine-3,5-dione
SMILESCc1cc(C)c(C2([N+](=O)[O-])C(=O)N(C)N(C)C2=O)c(C)c1
InChIInChI=1S/C14H17N3O4/c1-8-6-9(2)11(10(3)7-8)14(17(20)21)12(18)15(4)16(5)13(14)19/h6-7H,1-5H3
InChIKeySIDVMFRAMIEZER-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.93
Rot. Bonds2

About 1,2-dimethyl-4-nitro-4-(2,4,6-trimethylphenyl)pyrazolidine-3,5-dione

1,2-dimethyl-4-nitro-4-(2,4,6-trimethylphenyl)pyrazolidine-3,5-dione (PubChem CID 21262190) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 1,2-dimethyl-4-nitro-4-(2,4,6-trimethylphenyl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name1,2-dimethyl-4-nitro-4-(2,4,6-trimethylphenyl)pyrazolidine-3,5-dione
PubChem CID21262190
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name1,2-dimethyl-4-nitro-4-(2,4,6-trimethylphenyl)pyrazolidine-3,5-dione
SMILESCc1cc(C)c(C2([N+](=O)[O-])C(=O)N(C)N(C)C2=O)c(C)c1
InChIInChI=1S/C14H17N3O4/c1-8-6-9(2)11(10(3)7-8)14(17(20)21)12(18)15(4)16(5)13(14)19/h6-7H,1-5H3
InChIKeySIDVMFRAMIEZER-UHFFFAOYSA-N
XLogP0.93
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-dimethyl-4-nitro-4-(2,4,6-trimethylphenyl)pyrazolidine-3,5-dione?
The IUPAC name of 1,2-dimethyl-4-nitro-4-(2,4,6-trimethylphenyl)pyrazolidine-3,5-dione (CID 21262190) is 1,2-dimethyl-4-nitro-4-(2,4,6-trimethylphenyl)pyrazolidine-3,5-dione.
What is the SMILES notation for 1,2-dimethyl-4-nitro-4-(2,4,6-trimethylphenyl)pyrazolidine-3,5-dione?
The canonical SMILES for 1,2-dimethyl-4-nitro-4-(2,4,6-trimethylphenyl)pyrazolidine-3,5-dione is Cc1cc(C)c(C2([N+](=O)[O-])C(=O)N(C)N(C)C2=O)c(C)c1.
What is the InChIKey of 1,2-dimethyl-4-nitro-4-(2,4,6-trimethylphenyl)pyrazolidine-3,5-dione?
The InChIKey is SIDVMFRAMIEZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-8-6-9(2)11(10(3)7-8)14(17(20)21)12(18)15(4)16(5)13(14)19/h6-7H,1-5H3.
What are the key properties of 1,2-dimethyl-4-nitro-4-(2,4,6-trimethylphenyl)pyrazolidine-3,5-dione?
1,2-dimethyl-4-nitro-4-(2,4,6-trimethylphenyl)pyrazolidine-3,5-dione has a molecular weight of 291.31 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-nitro-4-(2,4,6-trimethylphenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 21262190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).