2,2-dimethyl-6-nitro-4-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrido[3,2-b][1,4]oxazin-3-one

C20H21N3O5 — CID 110832010

IUPAC2,2-dimethyl-6-nitro-4-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrido[3,2-b][1,4]oxazin-3-one
SMILESCC(C)c1ccc(C(=O)CN2C(=O)C(C)(C)Oc3ccc([N+](=O)[O-])nc32)cc1
InChIInChI=1S/C20H21N3O5/c1-12(2)13-5-7-14(8-6-13)15(24)11-22-18-16(28-20(3,4)19(22)25)9-10-17(21-18)23(26)27/h5-10,12H,11H2,1-4H3
InChIKeyBEFDBPOGZUFHCQ-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.50
Rot. Bonds5

About 2,2-dimethyl-6-nitro-4-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrido[3,2-b][1,4]oxazin-3-one

2,2-dimethyl-6-nitro-4-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 110832010) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 2,2-dimethyl-6-nitro-4-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name2,2-dimethyl-6-nitro-4-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID110832010
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name2,2-dimethyl-6-nitro-4-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrido[3,2-b][1,4]oxazin-3-one
SMILESCC(C)c1ccc(C(=O)CN2C(=O)C(C)(C)Oc3ccc([N+](=O)[O-])nc32)cc1
InChIInChI=1S/C20H21N3O5/c1-12(2)13-5-7-14(8-6-13)15(24)11-22-18-16(28-20(3,4)19(22)25)9-10-17(21-18)23(26)27/h5-10,12H,11H2,1-4H3
InChIKeyBEFDBPOGZUFHCQ-UHFFFAOYSA-N
XLogP3.50
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
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-dimethyl-6-nitro-4-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrido[3,2-b][1,4]oxazin-3-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-nitro-4-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 2,2-dimethyl-6-nitro-4-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrido[3,2-b][1,4]oxazin-3-one (CID 110832010) is 2,2-dimethyl-6-nitro-4-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 2,2-dimethyl-6-nitro-4-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 2,2-dimethyl-6-nitro-4-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrido[3,2-b][1,4]oxazin-3-one is CC(C)c1ccc(C(=O)CN2C(=O)C(C)(C)Oc3ccc([N+](=O)[O-])nc32)cc1.
What is the InChIKey of 2,2-dimethyl-6-nitro-4-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is BEFDBPOGZUFHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-12(2)13-5-7-14(8-6-13)15(24)11-22-18-16(28-20(3,4)19(22)25)9-10-17(21-18)23(26)27/h5-10,12H,11H2,1-4H3.
What are the key properties of 2,2-dimethyl-6-nitro-4-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrido[3,2-b][1,4]oxazin-3-one?
2,2-dimethyl-6-nitro-4-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 383.40 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-nitro-4-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 110832010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).