2,2-dimethyl-6-nitro-4-[(2,3,6-trichlorophenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one

C16H12Cl3N3O4 — CID 110831999

IUPAC2,2-dimethyl-6-nitro-4-[(2,3,6-trichlorophenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one
SMILESCC1(C)Oc2ccc([N+](=O)[O-])nc2N(Cc2c(Cl)ccc(Cl)c2Cl)C1=O
InChIInChI=1S/C16H12Cl3N3O4/c1-16(2)15(23)21(7-8-9(17)3-4-10(18)13(8)19)14-11(26-16)5-6-12(20-14)22(24)25/h3-6H,7H2,1-2H3
InChIKeyGRIYTSIEGPWPQQ-UHFFFAOYSA-N
MW416.65 g/mol
LogP4.65
Rot. Bonds3

About 2,2-dimethyl-6-nitro-4-[(2,3,6-trichlorophenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one

2,2-dimethyl-6-nitro-4-[(2,3,6-trichlorophenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 110831999) has the molecular formula C16H12Cl3N3O4 and a molecular weight of 416.65 g/mol. Its IUPAC name is 2,2-dimethyl-6-nitro-4-[(2,3,6-trichlorophenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name2,2-dimethyl-6-nitro-4-[(2,3,6-trichlorophenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID110831999
Molecular FormulaC16H12Cl3N3O4
Molecular Weight416.65 g/mol
Exact Mass414.99
IUPAC Name2,2-dimethyl-6-nitro-4-[(2,3,6-trichlorophenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one
SMILESCC1(C)Oc2ccc([N+](=O)[O-])nc2N(Cc2c(Cl)ccc(Cl)c2Cl)C1=O
InChIInChI=1S/C16H12Cl3N3O4/c1-16(2)15(23)21(7-8-9(17)3-4-10(18)13(8)19)14-11(26-16)5-6-12(20-14)22(24)25/h3-6H,7H2,1-2H3
InChIKeyGRIYTSIEGPWPQQ-UHFFFAOYSA-N
XLogP4.65
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.65
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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 2,2-dimethyl-6-nitro-4-[(2,3,6-trichlorophenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 2,2-dimethyl-6-nitro-4-[(2,3,6-trichlorophenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one (CID 110831999) is 2,2-dimethyl-6-nitro-4-[(2,3,6-trichlorophenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 2,2-dimethyl-6-nitro-4-[(2,3,6-trichlorophenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 2,2-dimethyl-6-nitro-4-[(2,3,6-trichlorophenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one is CC1(C)Oc2ccc([N+](=O)[O-])nc2N(Cc2c(Cl)ccc(Cl)c2Cl)C1=O.
What is the InChIKey of 2,2-dimethyl-6-nitro-4-[(2,3,6-trichlorophenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is GRIYTSIEGPWPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3N3O4/c1-16(2)15(23)21(7-8-9(17)3-4-10(18)13(8)19)14-11(26-16)5-6-12(20-14)22(24)25/h3-6H,7H2,1-2H3.
What are the key properties of 2,2-dimethyl-6-nitro-4-[(2,3,6-trichlorophenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one?
2,2-dimethyl-6-nitro-4-[(2,3,6-trichlorophenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 416.65 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-nitro-4-[(2,3,6-trichlorophenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 110831999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).