[(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate

C14H13NO4 — CID 139053549

IUPAC[(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate
SMILESO=C(OC1[C@@H]2C=C[C@H]1CC2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H13NO4/c16-14(11-5-7-12(8-6-11)15(17)18)19-13-9-1-2-10(13)4-3-9/h1-2,5-10,13H,3-4H2/t9-,10+,13?
InChIKeyFYSDMYMIQBKHDL-HWYHXSKPSA-N
MW259.26 g/mol
LogP2.72
Rot. Bonds3

About [(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate

[(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate (PubChem CID 139053549) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is [(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate
PubChem CID139053549
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name[(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate
SMILESO=C(OC1[C@@H]2C=C[C@H]1CC2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H13NO4/c16-14(11-5-7-12(8-6-11)15(17)18)19-13-9-1-2-10(13)4-3-9/h1-2,5-10,13H,3-4H2/t9-,10+,13?
InChIKeyFYSDMYMIQBKHDL-HWYHXSKPSA-N
XLogP2.72
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze [(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,6S)-4-bromo-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] 4-nitrobenzoate
CID 117070620
(3-methoxycyclobutyl) 4-nitrobenzoate
CID 118578635
[(6R,7R)-7-(4-nitrobenzoyl)oxy-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienyl] 4-nitrobenzoate
CID 98541790
[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate
CID 11860372
(2-methylcyclohex-2-en-1-yl) 4-nitrobenzoate
CID 135072064
[(3R)-2-oxooxan-3-yl] 4-nitrobenzoate
CID 124653709
(5-methyl-2-prop-1-en-2-ylcyclohexyl) 4-nitrobenzoate
CID 12614976
[(3S,4R)-4-hydroxy-1,1-dimethylsilinan-3-yl] 4-nitrobenzoate
CID 10881426
(4-oxospiro[4.4]nonan-3-yl) 4-nitrobenzoate
CID 15183755
[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
CID 58498894
[(3aR,6R,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] 4-nitrobenzoate
CID 163549824
[(1R,2R)-2-(piperidin-1-ylmethyl)cycloheptyl] 4-nitrobenzoate
CID 44724520

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate?
The IUPAC name of [(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate (CID 139053549) is [(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate.
What is the SMILES notation for [(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate?
The canonical SMILES for [(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate is O=C(OC1[C@@H]2C=C[C@H]1CC2)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate?
The InChIKey is FYSDMYMIQBKHDL-HWYHXSKPSA-N. The full InChI is InChI=1S/C14H13NO4/c16-14(11-5-7-12(8-6-11)15(17)18)19-13-9-1-2-10(13)4-3-9/h1-2,5-10,13H,3-4H2/t9-,10+,13?.
What are the key properties of [(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate?
[(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate has a molecular weight of 259.26 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate is sourced from PubChem (CID 139053549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).