2-methyl-6-[(2-nitrophenyl)methyl]-1,2,4-triazine-3,5-dione

C11H10N4O4 — CID 12761991

IUPAC2-methyl-6-[(2-nitrophenyl)methyl]-1,2,4-triazine-3,5-dione
SMILESCn1nc(Cc2ccccc2[N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C11H10N4O4/c1-14-11(17)12-10(16)8(13-14)6-7-4-2-3-5-9(7)15(18)19/h2-5H,6H2,1H3,(H,12,16,17)
InChIKeyMQJLKGBKWAAIHU-UHFFFAOYSA-N
MW262.23 g/mol
LogP-0.03
Rot. Bonds3

About 2-methyl-6-[(2-nitrophenyl)methyl]-1,2,4-triazine-3,5-dione

2-methyl-6-[(2-nitrophenyl)methyl]-1,2,4-triazine-3,5-dione (PubChem CID 12761991) has the molecular formula C11H10N4O4 and a molecular weight of 262.23 g/mol. Its IUPAC name is 2-methyl-6-[(2-nitrophenyl)methyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-methyl-6-[(2-nitrophenyl)methyl]-1,2,4-triazine-3,5-dione
PubChem CID12761991
Molecular FormulaC11H10N4O4
Molecular Weight262.23 g/mol
Exact Mass262.07
IUPAC Name2-methyl-6-[(2-nitrophenyl)methyl]-1,2,4-triazine-3,5-dione
SMILESCn1nc(Cc2ccccc2[N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C11H10N4O4/c1-14-11(17)12-10(16)8(13-14)6-7-4-2-3-5-9(7)15(18)19/h2-5H,6H2,1H3,(H,12,16,17)
InChIKeyMQJLKGBKWAAIHU-UHFFFAOYSA-N
XLogP-0.03
TPSA110.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 5-0.03
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 2-methyl-6-[(2-nitrophenyl)methyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-methyl-6-[(2-nitrophenyl)methyl]-1,2,4-triazine-3,5-dione (CID 12761991) is 2-methyl-6-[(2-nitrophenyl)methyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-methyl-6-[(2-nitrophenyl)methyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-methyl-6-[(2-nitrophenyl)methyl]-1,2,4-triazine-3,5-dione is Cn1nc(Cc2ccccc2[N+](=O)[O-])c(=O)[nH]c1=O.
What is the InChIKey of 2-methyl-6-[(2-nitrophenyl)methyl]-1,2,4-triazine-3,5-dione?
The InChIKey is MQJLKGBKWAAIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O4/c1-14-11(17)12-10(16)8(13-14)6-7-4-2-3-5-9(7)15(18)19/h2-5H,6H2,1H3,(H,12,16,17).
What are the key properties of 2-methyl-6-[(2-nitrophenyl)methyl]-1,2,4-triazine-3,5-dione?
2-methyl-6-[(2-nitrophenyl)methyl]-1,2,4-triazine-3,5-dione has a molecular weight of 262.23 g/mol, XLogP of -0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(2-nitrophenyl)methyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 12761991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).