4-[2-(4-chlorophenoxy)ethyl]-2,2-dimethyl-6-nitropyrido[3,2-b][1,4]oxazin-3-one

C17H16ClN3O5 — CID 110832006

IUPAC4-[2-(4-chlorophenoxy)ethyl]-2,2-dimethyl-6-nitropyrido[3,2-b][1,4]oxazin-3-one
SMILESCC1(C)Oc2ccc([N+](=O)[O-])nc2N(CCOc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C17H16ClN3O5/c1-17(2)16(22)20(9-10-25-12-5-3-11(18)4-6-12)15-13(26-17)7-8-14(19-15)21(23)24/h3-8H,9-10H2,1-2H3
InChIKeyGTRNYSDINNFRFZ-UHFFFAOYSA-N
MW377.78 g/mol
LogP3.23
Rot. Bonds5

About 4-[2-(4-chlorophenoxy)ethyl]-2,2-dimethyl-6-nitropyrido[3,2-b][1,4]oxazin-3-one

4-[2-(4-chlorophenoxy)ethyl]-2,2-dimethyl-6-nitropyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 110832006) has the molecular formula C17H16ClN3O5 and a molecular weight of 377.78 g/mol. Its IUPAC name is 4-[2-(4-chlorophenoxy)ethyl]-2,2-dimethyl-6-nitropyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name4-[2-(4-chlorophenoxy)ethyl]-2,2-dimethyl-6-nitropyrido[3,2-b][1,4]oxazin-3-one
PubChem CID110832006
Molecular FormulaC17H16ClN3O5
Molecular Weight377.78 g/mol
Exact Mass377.08
IUPAC Name4-[2-(4-chlorophenoxy)ethyl]-2,2-dimethyl-6-nitropyrido[3,2-b][1,4]oxazin-3-one
SMILESCC1(C)Oc2ccc([N+](=O)[O-])nc2N(CCOc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C17H16ClN3O5/c1-17(2)16(22)20(9-10-25-12-5-3-11(18)4-6-12)15-13(26-17)7-8-14(19-15)21(23)24/h3-8H,9-10H2,1-2H3
InChIKeyGTRNYSDINNFRFZ-UHFFFAOYSA-N
XLogP3.23
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.78
LogP ≤ 53.23
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'}

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Related Compounds

2,2-dimethyl-6-nitro-4-[(2,3,6-trichlorophenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one
CID 110831999
ethyl 3-[(2,2-dimethyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzoate
CID 110832001
3-[2-(4-chlorophenoxy)ethyl]-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione
CID 51249961
5-(4-chlorophenyl)-5-methyl-3-[2-(4-methylphenoxy)ethyl]imidazolidine-2,4-dione
CID 4671924
3-[2-(4-chlorophenoxy)ethyl]-5,5-diethylimidazolidine-2,4-dione
CID 7181008
(5R)-3-[2-(4-chlorophenoxy)ethyl]-5-(2-chlorophenyl)-5-methylimidazolidine-2,4-dione
CID 2087631
(5R)-3-[2-(4-bromophenoxy)ethyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione
CID 2093930
7-amino-2,2-dimethyl-4-(2-phenoxyethyl)-1,4-benzoxazin-3-one
CID 28815965
(5R)-3-[2-(4-chlorophenoxy)ethyl]-5-(2,5-difluorophenyl)-5-methylimidazolidine-2,4-dione
CID 7562071
2-[3-(4-chlorophenoxy)propyl]-5-nitroisoindole-1,3-dione
CID 16569429
6-amino-4-benzyl-2,2-dimethylpyrido[3,2-b][1,4]oxazin-3-one
CID 83493794
N-[1-[2-(4-chlorophenoxy)ethyl]-4,5-dihydroimidazol-2-yl]nitramide
CID 14672938

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenoxy)ethyl]-2,2-dimethyl-6-nitropyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 4-[2-(4-chlorophenoxy)ethyl]-2,2-dimethyl-6-nitropyrido[3,2-b][1,4]oxazin-3-one (CID 110832006) is 4-[2-(4-chlorophenoxy)ethyl]-2,2-dimethyl-6-nitropyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 4-[2-(4-chlorophenoxy)ethyl]-2,2-dimethyl-6-nitropyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 4-[2-(4-chlorophenoxy)ethyl]-2,2-dimethyl-6-nitropyrido[3,2-b][1,4]oxazin-3-one is CC1(C)Oc2ccc([N+](=O)[O-])nc2N(CCOc2ccc(Cl)cc2)C1=O.
What is the InChIKey of 4-[2-(4-chlorophenoxy)ethyl]-2,2-dimethyl-6-nitropyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is GTRNYSDINNFRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O5/c1-17(2)16(22)20(9-10-25-12-5-3-11(18)4-6-12)15-13(26-17)7-8-14(19-15)21(23)24/h3-8H,9-10H2,1-2H3.
What are the key properties of 4-[2-(4-chlorophenoxy)ethyl]-2,2-dimethyl-6-nitropyrido[3,2-b][1,4]oxazin-3-one?
4-[2-(4-chlorophenoxy)ethyl]-2,2-dimethyl-6-nitropyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 377.78 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenoxy)ethyl]-2,2-dimethyl-6-nitropyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 110832006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).