methyl (4R)-4-(3-bromophenyl)-6-methyl-3-nitro-3,4-dihydro-2H-pyran-5-carboxylate

C14H14BrNO5 — CID 102336754

IUPACmethyl (4R)-4-(3-bromophenyl)-6-methyl-3-nitro-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCOC(=O)C1=C(C)OCC([N+](=O)[O-])[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C14H14BrNO5/c1-8-12(14(17)20-2)13(11(7-21-8)16(18)19)9-4-3-5-10(15)6-9/h3-6,11,13H,7H2,1-2H3/t11?,13-/m0/s1
InChIKeyBVRZGMSEBMXUKY-YUZLPWPTSA-N
MW356.17 g/mol
LogP2.66
Rot. Bonds3

About methyl (4R)-4-(3-bromophenyl)-6-methyl-3-nitro-3,4-dihydro-2H-pyran-5-carboxylate

methyl (4R)-4-(3-bromophenyl)-6-methyl-3-nitro-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 102336754) has the molecular formula C14H14BrNO5 and a molecular weight of 356.17 g/mol. Its IUPAC name is methyl (4R)-4-(3-bromophenyl)-6-methyl-3-nitro-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-(3-bromophenyl)-6-methyl-3-nitro-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID102336754
Molecular FormulaC14H14BrNO5
Molecular Weight356.17 g/mol
Exact Mass355.01
IUPAC Namemethyl (4R)-4-(3-bromophenyl)-6-methyl-3-nitro-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCOC(=O)C1=C(C)OCC([N+](=O)[O-])[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C14H14BrNO5/c1-8-12(14(17)20-2)13(11(7-21-8)16(18)19)9-4-3-5-10(15)6-9/h3-6,11,13H,7H2,1-2H3/t11?,13-/m0/s1
InChIKeyBVRZGMSEBMXUKY-YUZLPWPTSA-N
XLogP2.66
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl (4S)-4-(3-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1101400
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CID 132515210
3-(3-bromophenyl)-1-methyl-4-nitropyrrolidine
CID 134162634
methyl 6-(3-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3282786
methyl (6S)-6-(3-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25477031
dimethyl (3S)-3-(3-bromophenyl)-2-phenyl-3H-1,2-oxazole-4,5-dicarboxylate
CID 56964186
methyl (2R,5S)-5-(3-bromophenyl)pyrrolidine-2-carboxylate
CID 166640242
methyl 4-(3-bromophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843357
methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyran-5-carboxylate
CID 71734741
dimethyl 4-(3-bromophenyl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1295301
methyl 3-(3-bromophenyl)-1,4-dioxane-2-carboxylate
CID 133058856
methyl 5-(3-bromophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(3-bromophenyl)-6-methyl-3-nitro-3,4-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of methyl (4R)-4-(3-bromophenyl)-6-methyl-3-nitro-3,4-dihydro-2H-pyran-5-carboxylate (CID 102336754) is methyl (4R)-4-(3-bromophenyl)-6-methyl-3-nitro-3,4-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for methyl (4R)-4-(3-bromophenyl)-6-methyl-3-nitro-3,4-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for methyl (4R)-4-(3-bromophenyl)-6-methyl-3-nitro-3,4-dihydro-2H-pyran-5-carboxylate is COC(=O)C1=C(C)OCC([N+](=O)[O-])[C@@H]1c1cccc(Br)c1.
What is the InChIKey of methyl (4R)-4-(3-bromophenyl)-6-methyl-3-nitro-3,4-dihydro-2H-pyran-5-carboxylate?
The InChIKey is BVRZGMSEBMXUKY-YUZLPWPTSA-N. The full InChI is InChI=1S/C14H14BrNO5/c1-8-12(14(17)20-2)13(11(7-21-8)16(18)19)9-4-3-5-10(15)6-9/h3-6,11,13H,7H2,1-2H3/t11?,13-/m0/s1.
What are the key properties of methyl (4R)-4-(3-bromophenyl)-6-methyl-3-nitro-3,4-dihydro-2H-pyran-5-carboxylate?
methyl (4R)-4-(3-bromophenyl)-6-methyl-3-nitro-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 356.17 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-(3-bromophenyl)-6-methyl-3-nitro-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 102336754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).