dimethyl 3-(4-bromo-5-butoxy-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C18H21BrN2O8 — CID 168631957

IUPACdimethyl 3-(4-bromo-5-butoxy-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCCCCOc1cc(N2COCC(C(=O)OC)=C2C(=O)OC)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C18H21BrN2O8/c1-4-5-6-29-15-8-13(14(21(24)25)7-12(15)19)20-10-28-9-11(17(22)26-2)16(20)18(23)27-3/h7-8H,4-6,9-10H2,1-3H3
InChIKeyVPABXJVLFLSPSJ-UHFFFAOYSA-N
MW473.28 g/mol
LogP2.93
Rot. Bonds8

About dimethyl 3-(4-bromo-5-butoxy-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-(4-bromo-5-butoxy-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168631957) has the molecular formula C18H21BrN2O8 and a molecular weight of 473.28 g/mol. Its IUPAC name is dimethyl 3-(4-bromo-5-butoxy-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-bromo-5-butoxy-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168631957
Molecular FormulaC18H21BrN2O8
Molecular Weight473.28 g/mol
Exact Mass472.05
IUPAC Namedimethyl 3-(4-bromo-5-butoxy-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCCCCOc1cc(N2COCC(C(=O)OC)=C2C(=O)OC)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C18H21BrN2O8/c1-4-5-6-29-15-8-13(14(21(24)25)7-12(15)19)20-10-28-9-11(17(22)26-2)16(20)18(23)27-3/h7-8H,4-6,9-10H2,1-3H3
InChIKeyVPABXJVLFLSPSJ-UHFFFAOYSA-N
XLogP2.93
TPSA117.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 3-(4-methyl-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635662
dimethyl 3-(2,4-dinitro-5-piperidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635415
dimethyl 3-(2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168601106
dimethyl 3-(2-nitro-4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633860
dimethyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632534
dimethyl 3-(2-bromo-4-butylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632184
dimethyl 3-(2-bromo-4-tert-butyl-6-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632143
4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-nitrobenzoic acid
CID 168632569
1-(4-bromo-5-butoxy-2-nitrophenyl)pyrrolidine
CID 168512257
dimethyl 3-(2-pentoxy-5-phenylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633385
dimethyl 3-(3,4-dinitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635198
dimethyl 3-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635660

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-bromo-5-butoxy-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(4-bromo-5-butoxy-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168631957) is dimethyl 3-(4-bromo-5-butoxy-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-bromo-5-butoxy-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-bromo-5-butoxy-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is CCCCOc1cc(N2COCC(C(=O)OC)=C2C(=O)OC)c([N+](=O)[O-])cc1Br.
What is the InChIKey of dimethyl 3-(4-bromo-5-butoxy-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is VPABXJVLFLSPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O8/c1-4-5-6-29-15-8-13(14(21(24)25)7-12(15)19)20-10-28-9-11(17(22)26-2)16(20)18(23)27-3/h7-8H,4-6,9-10H2,1-3H3.
What are the key properties of dimethyl 3-(4-bromo-5-butoxy-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(4-bromo-5-butoxy-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 473.28 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-bromo-5-butoxy-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168631957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).