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

C10H7ClN4O4 — CID 134125289

IUPAC2-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(Cc2ccc([N+](=O)[O-])cc2Cl)c(=O)[nH]1
InChIInChI=1S/C10H7ClN4O4/c11-8-3-7(15(18)19)2-1-6(8)5-14-10(17)13-9(16)4-12-14/h1-4H,5H2,(H,13,16,17)
InChIKeySEBCGORSPFEDQE-UHFFFAOYSA-N
MW282.64 g/mol
LogP0.54
Rot. Bonds3

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

2-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-triazine-3,5-dione (PubChem CID 134125289) has the molecular formula C10H7ClN4O4 and a molecular weight of 282.64 g/mol. Its IUPAC name is 2-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-triazine-3,5-dione
PubChem CID134125289
Molecular FormulaC10H7ClN4O4
Molecular Weight282.64 g/mol
Exact Mass282.02
IUPAC Name2-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(Cc2ccc([N+](=O)[O-])cc2Cl)c(=O)[nH]1
InChIInChI=1S/C10H7ClN4O4/c11-8-3-7(15(18)19)2-1-6(8)5-14-10(17)13-9(16)4-12-14/h1-4H,5H2,(H,13,16,17)
InChIKeySEBCGORSPFEDQE-UHFFFAOYSA-N
XLogP0.54
TPSA110.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.64
LogP ≤ 50.54
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'}

Analyze 2-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-triazine-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-1-[(2-chloro-4-nitrophenyl)methyl]pyrimidine-2,4-dione
CID 63779276
1-[(2-chloro-4-nitrophenyl)methyl]pyrrole
CID 63811596
5-(aminomethyl)-1-[(2-chloro-4-nitrophenyl)methyl]triazole-4-carboxylic acid
CID 103122023
1-[(2-chloro-5-nitrophenyl)methyl]indazole
CID 62140370
2-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-dione
CID 119089149
4,5-dibromo-2-[(2-bromo-4-nitrophenyl)methyl]pyridazin-3-one
CID 114386322
N-[[1-[(2-chloro-4-nitrophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine
CID 62730307
4-amino-2-[(2-chloro-4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135501641
1-(2-chloro-4-nitrophenyl)-N-methoxymethanamine
CID 64973951
2-(3,5-dinitrophenyl)-1,2,4-triazine-3,5-dione
CID 12569281
2-[4-[(2-chloro-4-nitrophenyl)methyl]piperazin-1-yl]acetonitrile
CID 63336937
2-[(2-chloro-4-nitrophenyl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride
CID 120907158

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-triazine-3,5-dione (CID 134125289) is 2-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-triazine-3,5-dione is O=c1cnn(Cc2ccc([N+](=O)[O-])cc2Cl)c(=O)[nH]1.
What is the InChIKey of 2-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-triazine-3,5-dione?
The InChIKey is SEBCGORSPFEDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN4O4/c11-8-3-7(15(18)19)2-1-6(8)5-14-10(17)13-9(16)4-12-14/h1-4H,5H2,(H,13,16,17).
What are the key properties of 2-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-triazine-3,5-dione?
2-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-triazine-3,5-dione has a molecular weight of 282.64 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 134125289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).