dimethyl 3-[2-(2-cyano-4-nitrophenyl)sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C21H17N3O7S — CID 168634352

IUPACdimethyl 3-[2-(2-cyano-4-nitrophenyl)sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2Sc2ccc([N+](=O)[O-])cc2C#N)COC1
InChIInChI=1S/C21H17N3O7S/c1-29-20(25)15-11-31-12-23(19(15)21(26)30-2)16-5-3-4-6-18(16)32-17-8-7-14(24(27)28)9-13(17)10-22/h3-9H,11-12H2,1-2H3
InChIKeyXPCNSZWPBOQSGI-UHFFFAOYSA-N
MW455.45 g/mol
LogP3.01
Rot. Bonds6

About dimethyl 3-[2-(2-cyano-4-nitrophenyl)sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[2-(2-cyano-4-nitrophenyl)sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168634352) has the molecular formula C21H17N3O7S and a molecular weight of 455.45 g/mol. Its IUPAC name is dimethyl 3-[2-(2-cyano-4-nitrophenyl)sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-(2-cyano-4-nitrophenyl)sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168634352
Molecular FormulaC21H17N3O7S
Molecular Weight455.45 g/mol
Exact Mass455.08
IUPAC Namedimethyl 3-[2-(2-cyano-4-nitrophenyl)sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2Sc2ccc([N+](=O)[O-])cc2C#N)COC1
InChIInChI=1S/C21H17N3O7S/c1-29-20(25)15-11-31-12-23(19(15)21(26)30-2)16-5-3-4-6-18(16)32-17-8-7-14(24(27)28)9-13(17)10-22/h3-9H,11-12H2,1-2H3
InChIKeyXPCNSZWPBOQSGI-UHFFFAOYSA-N
XLogP3.01
TPSA132.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

dimethyl 3-(2-chloro-5-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635945
dimethyl 3-(2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168601106
dimethyl 3-(4,5-dichloro-2-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635617
dimethyl 3-(5-nitronaphthalen-1-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634354
dimethyl 3-(4-methyl-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635662
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzoic acid
CID 168601308
dimethyl 3-(3-hydroxy-5-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634883
dimethyl 3-[2-hydroxy-4-nitro-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635573
dimethyl 3-[2-(2-methylpropylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633870
dimethyl 3-(3,4-dinitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635198
dimethyl 3-[2-(methylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635834
dimethyl 3-(2-nitro-4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633860

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-(2-cyano-4-nitrophenyl)sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2-(2-cyano-4-nitrophenyl)sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168634352) is dimethyl 3-[2-(2-cyano-4-nitrophenyl)sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-(2-cyano-4-nitrophenyl)sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-(2-cyano-4-nitrophenyl)sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2Sc2ccc([N+](=O)[O-])cc2C#N)COC1.
What is the InChIKey of dimethyl 3-[2-(2-cyano-4-nitrophenyl)sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is XPCNSZWPBOQSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O7S/c1-29-20(25)15-11-31-12-23(19(15)21(26)30-2)16-5-3-4-6-18(16)32-17-8-7-14(24(27)28)9-13(17)10-22/h3-9H,11-12H2,1-2H3.
What are the key properties of dimethyl 3-[2-(2-cyano-4-nitrophenyl)sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[2-(2-cyano-4-nitrophenyl)sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 455.45 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-(2-cyano-4-nitrophenyl)sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168634352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).