(4-nitrophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate

C14H13NO4 — CID 86066030

IUPAC(4-nitrophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)C1CC2C=CC1C2
InChIInChI=1S/C14H13NO4/c16-14(13-8-9-1-2-10(13)7-9)19-12-5-3-11(4-6-12)15(17)18/h1-6,9-10,13H,7-8H2
InChIKeyCZBBASSNEZORFO-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.71
Rot. Bonds3

About (4-nitrophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate

(4-nitrophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 86066030) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is (4-nitrophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID86066030
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name(4-nitrophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)C1CC2C=CC1C2
InChIInChI=1S/C14H13NO4/c16-14(13-8-9-1-2-10(13)7-9)19-12-5-3-11(4-6-12)15(17)18/h1-6,9-10,13H,7-8H2
InChIKeyCZBBASSNEZORFO-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 100947460
[4-(4-fluorophenyl)phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 121414335
(4-phenylphenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21359240
[2-(4-nitroanilino)-2-oxoethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11913966
N-(4-nitrophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 13416955
(4-anilinophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21271351
(4-nitrophenyl) (2S)-oxirane-2-carboxylate
CID 134880834
(2,3,4,5,6-pentafluorophenyl) (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 53260987
[2-(3-nitroanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18532198
(2-oxochromen-7-yl) (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 122218105
N-(2-hydroxy-5-nitrophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 103602356
furan-2-yl (1S,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 100808985

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 86066030) is (4-nitrophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)C1CC2C=CC1C2.
What is the InChIKey of (4-nitrophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is CZBBASSNEZORFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c16-14(13-8-9-1-2-10(13)7-9)19-12-5-3-11(4-6-12)15(17)18/h1-6,9-10,13H,7-8H2.
What are the key properties of (4-nitrophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(4-nitrophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 259.26 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 86066030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).