methyl (1R,4S)-3-(4-nitrobutyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

C13H17NO4 — CID 10729416

IUPACmethyl (1R,4S)-3-(4-nitrobutyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCOC(=O)C1=C(CCCC[N+](=O)[O-])[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C13H17NO4/c1-18-13(15)12-10-6-5-9(8-10)11(12)4-2-3-7-14(16)17/h5-6,9-10H,2-4,7-8H2,1H3/t9-,10+/m1/s1
InChIKeyHETVFKCUDXARFI-ZJUUUORDSA-N
MW251.28 g/mol
LogP2.11
Rot. Bonds6

About methyl (1R,4S)-3-(4-nitrobutyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

methyl (1R,4S)-3-(4-nitrobutyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (PubChem CID 10729416) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl (1R,4S)-3-(4-nitrobutyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S)-3-(4-nitrobutyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
PubChem CID10729416
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl (1R,4S)-3-(4-nitrobutyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCOC(=O)C1=C(CCCC[N+](=O)[O-])[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C13H17NO4/c1-18-13(15)12-10-6-5-9(8-10)11(12)4-2-3-7-14(16)17/h5-6,9-10H,2-4,7-8H2,1H3/t9-,10+/m1/s1
InChIKeyHETVFKCUDXARFI-ZJUUUORDSA-N
XLogP2.11
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

methyl 3-(4-nitrobutyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 85248057
N-hydroxy-2-[(3-methoxycarbonyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methylsulfinyl]benzeneamine oxide
CID 21141292
methyl 8-nitrooctanoate
CID 13411627
3-(methoxymethyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
CID 13265882
methyl 5-(3-nitropropanoyl)-1H-pyrrole-2-carboxylate
CID 134994209
dimethyl 2-[(1S,4R)-3-(acetyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propanedioate
CID 101098253
1,13-dinitrotridecane
CID 19902714
methyl 3-fluoro-6-nitrohexanoate
CID 154715109
N-methyl-5-(3-nitropropyl)-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 23643402
methyl 4-bromo-5-nitro-1H-pyrrole-2-carboxylate
CID 67263141
1,9-dinitrononan-5-one
CID 57313336
dimethyl 3,6-dimethoxycyclohexa-1,4-diene-1,2-dicarboxylate
CID 15577366

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S)-3-(4-nitrobutyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The IUPAC name of methyl (1R,4S)-3-(4-nitrobutyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (CID 10729416) is methyl (1R,4S)-3-(4-nitrobutyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.
What is the SMILES notation for methyl (1R,4S)-3-(4-nitrobutyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The canonical SMILES for methyl (1R,4S)-3-(4-nitrobutyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is COC(=O)C1=C(CCCC[N+](=O)[O-])[C@@H]2C=C[C@H]1C2.
What is the InChIKey of methyl (1R,4S)-3-(4-nitrobutyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The InChIKey is HETVFKCUDXARFI-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H17NO4/c1-18-13(15)12-10-6-5-9(8-10)11(12)4-2-3-7-14(16)17/h5-6,9-10H,2-4,7-8H2,1H3/t9-,10+/m1/s1.
What are the key properties of methyl (1R,4S)-3-(4-nitrobutyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
methyl (1R,4S)-3-(4-nitrobutyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate has a molecular weight of 251.28 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S)-3-(4-nitrobutyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is sourced from PubChem (CID 10729416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).