dimethyl (1S,4R)-7-nitrobicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C11H11NO6 — CID 15140313

IUPACdimethyl (1S,4R)-7-nitrobicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2C=C[C@H]1C2[N+](=O)[O-]
InChIInChI=1S/C11H11NO6/c1-17-10(13)7-5-3-4-6(9(5)12(15)16)8(7)11(14)18-2/h3-6,9H,1-2H3/t5-,6+,9?
InChIKeyNQRBMRHFEUEWIA-SFJPZXRQSA-N
MW253.21 g/mol
LogP0.09
Rot. Bonds3

About dimethyl (1S,4R)-7-nitrobicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

dimethyl (1S,4R)-7-nitrobicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 15140313) has the molecular formula C11H11NO6 and a molecular weight of 253.21 g/mol. Its IUPAC name is dimethyl (1S,4R)-7-nitrobicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,4R)-7-nitrobicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID15140313
Molecular FormulaC11H11NO6
Molecular Weight253.21 g/mol
Exact Mass253.06
IUPAC Namedimethyl (1S,4R)-7-nitrobicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2C=C[C@H]1C2[N+](=O)[O-]
InChIInChI=1S/C11H11NO6/c1-17-10(13)7-5-3-4-6(9(5)12(15)16)8(7)11(14)18-2/h3-6,9H,1-2H3/t5-,6+,9?
InChIKeyNQRBMRHFEUEWIA-SFJPZXRQSA-N
XLogP0.09
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

ethyl (3R,4R)-4-methyl-5-nitro-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 90324167
ethyl (3R,4R,5R)-4-methyl-5-nitro-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 90324197
methyl (5S)-4-acetyl-6-methyl-5-nitrocyclohexa-1,3-diene-1-carboxylate
CID 129028273
ethyl (3R,4R,5S)-4-methyl-5-nitro-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 153659818
methyl (1R,4S)-3-(4-nitrobutyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 10729416
Ethyl 5-(1-nitroethyl)cyclopentene-1-carboxylate
CID 10889233
Ethyl 5-(1-nitropropyl)cyclopentene-1-carboxylate
CID 10966226
Ethyl 6-(1-nitroethyl)cyclohexene-1-carboxylate
CID 11053370
Ethyl 6-(1-nitropropyl)cyclohexene-1-carboxylate
CID 11139264
Methyl 3-(4-nitrobutyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 85248057
ethyl (4S,5S)-4-methyl-5-nitrocyclohexene-1-carboxylate
CID 102322914
ethyl 7-nitro-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate
CID 102322917

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,4R)-7-nitrobicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1S,4R)-7-nitrobicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 15140313) is dimethyl (1S,4R)-7-nitrobicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,4R)-7-nitrobicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,4R)-7-nitrobicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@H]2C=C[C@H]1C2[N+](=O)[O-].
What is the InChIKey of dimethyl (1S,4R)-7-nitrobicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is NQRBMRHFEUEWIA-SFJPZXRQSA-N. The full InChI is InChI=1S/C11H11NO6/c1-17-10(13)7-5-3-4-6(9(5)12(15)16)8(7)11(14)18-2/h3-6,9H,1-2H3/t5-,6+,9?.
What are the key properties of dimethyl (1S,4R)-7-nitrobicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dimethyl (1S,4R)-7-nitrobicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 253.21 g/mol, XLogP of 0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,4R)-7-nitrobicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 15140313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).