methyl (1R,2S,3S,4S)-4-methyl-3-nitro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C9H11NO5 — CID 100930853

IUPACmethyl (1R,2S,3S,4S)-4-methyl-3-nitro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H]([N+](=O)[O-])[C@]2(C)C=C[C@H]1O2
InChIInChI=1S/C9H11NO5/c1-9-4-3-5(15-9)6(8(11)14-2)7(9)10(12)13/h3-7H,1-2H3/t5-,6-,7+,9+/m1/s1
InChIKeyDUBWAWNXXFZSAU-JAKMQLQISA-N
MW213.19 g/mol
LogP0.15
Rot. Bonds2

About methyl (1R,2S,3S,4S)-4-methyl-3-nitro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl (1R,2S,3S,4S)-4-methyl-3-nitro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 100930853) has the molecular formula C9H11NO5 and a molecular weight of 213.19 g/mol. Its IUPAC name is methyl (1R,2S,3S,4S)-4-methyl-3-nitro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,4S)-4-methyl-3-nitro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID100930853
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC Namemethyl (1R,2S,3S,4S)-4-methyl-3-nitro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H]([N+](=O)[O-])[C@]2(C)C=C[C@H]1O2
InChIInChI=1S/C9H11NO5/c1-9-4-3-5(15-9)6(8(11)14-2)7(9)10(12)13/h3-7H,1-2H3/t5-,6-,7+,9+/m1/s1
InChIKeyDUBWAWNXXFZSAU-JAKMQLQISA-N
XLogP0.15
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,4S)-4-methyl-3-nitro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl (1R,2S,3S,4S)-4-methyl-3-nitro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 100930853) is methyl (1R,2S,3S,4S)-4-methyl-3-nitro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,4S)-4-methyl-3-nitro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,4S)-4-methyl-3-nitro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)[C@H]1[C@H]([N+](=O)[O-])[C@]2(C)C=C[C@H]1O2.
What is the InChIKey of methyl (1R,2S,3S,4S)-4-methyl-3-nitro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is DUBWAWNXXFZSAU-JAKMQLQISA-N. The full InChI is InChI=1S/C9H11NO5/c1-9-4-3-5(15-9)6(8(11)14-2)7(9)10(12)13/h3-7H,1-2H3/t5-,6-,7+,9+/m1/s1.
What are the key properties of methyl (1R,2S,3S,4S)-4-methyl-3-nitro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl (1R,2S,3S,4S)-4-methyl-3-nitro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 213.19 g/mol, XLogP of 0.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,4S)-4-methyl-3-nitro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 100930853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).