dimethyl 3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C19H17N3O8 — CID 168633683

IUPACdimethyl 3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Oc3ncccc3[N+](=O)[O-])cc2)COC1
InChIInChI=1S/C19H17N3O8/c1-27-18(23)14-10-29-11-21(16(14)19(24)28-2)12-5-7-13(8-6-12)30-17-15(22(25)26)4-3-9-20-17/h3-9H,10-11H2,1-2H3
InChIKeyQYAQZVNFSHPPRS-UHFFFAOYSA-N
MW415.36 g/mol
LogP2.18
Rot. Bonds6

About dimethyl 3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168633683) has the molecular formula C19H17N3O8 and a molecular weight of 415.36 g/mol. Its IUPAC name is dimethyl 3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168633683
Molecular FormulaC19H17N3O8
Molecular Weight415.36 g/mol
Exact Mass415.10
IUPAC Namedimethyl 3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Oc3ncccc3[N+](=O)[O-])cc2)COC1
InChIInChI=1S/C19H17N3O8/c1-27-18(23)14-10-29-11-21(16(14)19(24)28-2)12-5-7-13(8-6-12)30-17-15(22(25)26)4-3-9-20-17/h3-9H,10-11H2,1-2H3
InChIKeyQYAQZVNFSHPPRS-UHFFFAOYSA-N
XLogP2.18
TPSA130.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 52.18
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-(3,4-dinitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635198
dimethyl 3-(2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168601106
dimethyl 3-(4-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 102280773
dimethyl 3-(5-nitronaphthalen-1-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634354
dimethyl 3-[4-(1,3-benzodioxol-5-yloxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632435
dimethyl 3-(4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631565
4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzenesulfonic acid
CID 168601317
dimethyl 3-[4-(cyclopropylmethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634598
dimethyl 3-(2-nitro-4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633860
dimethyl 3-(4-methyl-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635662
dimethyl 3-(4-ethylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632874
dimethyl 3-(2-fluoro-3-methyl-6-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632831

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168633683) is dimethyl 3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(Oc3ncccc3[N+](=O)[O-])cc2)COC1.
What is the InChIKey of dimethyl 3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is QYAQZVNFSHPPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O8/c1-27-18(23)14-10-29-11-21(16(14)19(24)28-2)12-5-7-13(8-6-12)30-17-15(22(25)26)4-3-9-20-17/h3-9H,10-11H2,1-2H3.
What are the key properties of dimethyl 3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 415.36 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168633683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).