[(1S,2R,3S,4R)-2-nitro-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone

C20H17NO3 — CID 86749167

IUPAC[(1S,2R,3S,4R)-2-nitro-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@]1([N+](=O)[O-])[C@@H]2C=C[C@@H](C2)[C@H]1c1ccccc1
InChIInChI=1S/C20H17NO3/c22-19(15-9-5-2-6-10-15)20(21(23)24)17-12-11-16(13-17)18(20)14-7-3-1-4-8-14/h1-12,16-18H,13H2/t16-,17+,18+,20+/m0/s1
InChIKeyOHPXXRXMAWHROR-JRBPQWBISA-N
MW319.36 g/mol
LogP3.87
Rot. Bonds4

About [(1S,2R,3S,4R)-2-nitro-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone

[(1S,2R,3S,4R)-2-nitro-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone (PubChem CID 86749167) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is [(1S,2R,3S,4R)-2-nitro-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone.

Molecular Properties

Compound Name[(1S,2R,3S,4R)-2-nitro-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
PubChem CID86749167
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name[(1S,2R,3S,4R)-2-nitro-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@]1([N+](=O)[O-])[C@@H]2C=C[C@@H](C2)[C@H]1c1ccccc1
InChIInChI=1S/C20H17NO3/c22-19(15-9-5-2-6-10-15)20(21(23)24)17-12-11-16(13-17)18(20)14-7-3-1-4-8-14/h1-12,16-18H,13H2/t16-,17+,18+,20+/m0/s1
InChIKeyOHPXXRXMAWHROR-JRBPQWBISA-N
XLogP3.87
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

methyl (1R,2S,3S,4S)-2-benzamido-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10736424
1-nitro-2-phenylcyclopropane-1-carboxylic acid
CID 59270533
[(1S,2R)-2-nitro-2-[(1R,2S)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
CID 101168607
[(1R,2S)-2-nitro-2-[(1S,2R)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
CID 101168606
(4,5-dimethyl-2-tricyclo[6.2.1.02,7]undeca-4,9-dienyl)-phenylmethanone
CID 122581565
(1R,2S,3R,4S)-2-benzamido-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 10754708
ethyl (1S,2R,3R,4R)-3-phenyl-2-(3-phenylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102154734
(1-benzoyl-2-methylcyclopropyl)-phenylmethanone
CID 132510708
[(1R,2R,3S,4R)-3-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
CID 98136767
phenyl-[(1R,2R,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone
CID 99951737
(1S,5R,6S)-1-benzoyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 122391970
1-[(1S,2R,4S)-2-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 134980042

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R)-2-nitro-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone?
The IUPAC name of [(1S,2R,3S,4R)-2-nitro-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone (CID 86749167) is [(1S,2R,3S,4R)-2-nitro-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone.
What is the SMILES notation for [(1S,2R,3S,4R)-2-nitro-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone?
The canonical SMILES for [(1S,2R,3S,4R)-2-nitro-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone is O=C(c1ccccc1)[C@@]1([N+](=O)[O-])[C@@H]2C=C[C@@H](C2)[C@H]1c1ccccc1.
What is the InChIKey of [(1S,2R,3S,4R)-2-nitro-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone?
The InChIKey is OHPXXRXMAWHROR-JRBPQWBISA-N. The full InChI is InChI=1S/C20H17NO3/c22-19(15-9-5-2-6-10-15)20(21(23)24)17-12-11-16(13-17)18(20)14-7-3-1-4-8-14/h1-12,16-18H,13H2/t16-,17+,18+,20+/m0/s1.
What are the key properties of [(1S,2R,3S,4R)-2-nitro-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone?
[(1S,2R,3S,4R)-2-nitro-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone has a molecular weight of 319.36 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R)-2-nitro-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone is sourced from PubChem (CID 86749167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).