1,3-dimethyl-6-(4-nitroanilino)-1,3,5-triazine-2,4-dione

C11H11N5O4 — CID 139057814

IUPAC1,3-dimethyl-6-(4-nitroanilino)-1,3,5-triazine-2,4-dione
SMILESCn1c(Nc2ccc([N+](=O)[O-])cc2)nc(=O)n(C)c1=O
InChIInChI=1S/C11H11N5O4/c1-14-9(13-10(17)15(2)11(14)18)12-7-3-5-8(6-4-7)16(19)20/h3-6H,1-2H3,(H,12,13,17)
InChIKeyJTDJJNLRYUASJN-UHFFFAOYSA-N
MW277.24 g/mol
LogP0.13
Rot. Bonds3

About 1,3-dimethyl-6-(4-nitroanilino)-1,3,5-triazine-2,4-dione

1,3-dimethyl-6-(4-nitroanilino)-1,3,5-triazine-2,4-dione (PubChem CID 139057814) has the molecular formula C11H11N5O4 and a molecular weight of 277.24 g/mol. Its IUPAC name is 1,3-dimethyl-6-(4-nitroanilino)-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-6-(4-nitroanilino)-1,3,5-triazine-2,4-dione
PubChem CID139057814
Molecular FormulaC11H11N5O4
Molecular Weight277.24 g/mol
Exact Mass277.08
IUPAC Name1,3-dimethyl-6-(4-nitroanilino)-1,3,5-triazine-2,4-dione
SMILESCn1c(Nc2ccc([N+](=O)[O-])cc2)nc(=O)n(C)c1=O
InChIInChI=1S/C11H11N5O4/c1-14-9(13-10(17)15(2)11(14)18)12-7-3-5-8(6-4-7)16(19)20/h3-6H,1-2H3,(H,12,13,17)
InChIKeyJTDJJNLRYUASJN-UHFFFAOYSA-N
XLogP0.13
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

3-methyl-6-(4-nitroanilino)-1,3-benzoxazol-2-one
CID 133453796
2-(3,5-dimethylpyrazol-1-yl)-9-methyl-N-(4-nitrophenyl)purin-8-amine
CID 142762247
N-bromo-4-nitroaniline
CID 54285277
2-N-(4-nitrophenyl)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 71593523
N-(4-methoxyphenyl)-4-[(4-nitrophenyl)diazenyl]aniline
CID 163545972
methyl 2-(4-nitroanilino)-1-propan-2-ylbenzimidazole-5-carboxylate
CID 101159829
4-butyl-N-(4-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-amine
CID 86065633
5,7-dimethyl-3-(4-nitroanilino)-6-sulfanylidene-[1,2]oxazolo[5,4-d]pyrimidin-4-one
CID 137326547
2,4,5-trimethyl-6-(4-nitroanilino)pyridin-3-ol
CID 157167001
5-N,6-N-bis(4-nitrophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 3123790
6-(4-methoxyanilino)-4-(4-nitroanilino)-1H-1,3,5-triazin-2-one
CID 135489919
N-methyl-4-[1-methyl-2-[4-(4-nitrophenoxy)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22040422

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-(4-nitroanilino)-1,3,5-triazine-2,4-dione?
The IUPAC name of 1,3-dimethyl-6-(4-nitroanilino)-1,3,5-triazine-2,4-dione (CID 139057814) is 1,3-dimethyl-6-(4-nitroanilino)-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-6-(4-nitroanilino)-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-6-(4-nitroanilino)-1,3,5-triazine-2,4-dione is Cn1c(Nc2ccc([N+](=O)[O-])cc2)nc(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-6-(4-nitroanilino)-1,3,5-triazine-2,4-dione?
The InChIKey is JTDJJNLRYUASJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O4/c1-14-9(13-10(17)15(2)11(14)18)12-7-3-5-8(6-4-7)16(19)20/h3-6H,1-2H3,(H,12,13,17).
What are the key properties of 1,3-dimethyl-6-(4-nitroanilino)-1,3,5-triazine-2,4-dione?
1,3-dimethyl-6-(4-nitroanilino)-1,3,5-triazine-2,4-dione has a molecular weight of 277.24 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-(4-nitroanilino)-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 139057814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).