(1R,2S,3R,4S)-3-[(4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C15H14N2O5 — CID 11880212

IUPAC(1R,2S,3R,4S)-3-[(4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C15H14N2O5/c18-14(16-10-3-5-11(6-4-10)17(21)22)12-8-1-2-9(7-8)13(12)15(19)20/h1-6,8-9,12-13H,7H2,(H,16,18)(H,19,20)/t8-,9+,12-,13+/m1/s1
InChIKeyXXEUORHXHOMNOK-DTVLGXAZSA-N
MW302.29 g/mol
LogP2.06
Rot. Bonds4

About (1R,2S,3R,4S)-3-[(4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3R,4S)-3-[(4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 11880212) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[(4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[(4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID11880212
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Name(1R,2S,3R,4S)-3-[(4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C15H14N2O5/c18-14(16-10-3-5-11(6-4-10)17(21)22)12-8-1-2-9(7-8)13(12)15(19)20/h1-6,8-9,12-13H,7H2,(H,16,18)(H,19,20)/t8-,9+,12-,13+/m1/s1
InChIKeyXXEUORHXHOMNOK-DTVLGXAZSA-N
XLogP2.06
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 52.06
H-Bond Donors ≤ 52
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'}

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Related Compounds

(1R,2R,3R,4R)-3-[(4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124717587
(1R,2S,3R,4R)-3-[(2-methyl-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98260466
3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4661755
(1R,2S,3R,4S)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11869900
3-[(4-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 13140869
(2R,3S)-3-(pyridin-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114091831
3-[(4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 42930476
(1R,2S,3R,4S)-2-N,3-N-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 11897377
N-(4-nitrophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 13416955
(1R,2S,3R,4R)-3-[[4-(diethylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98274123
(1R,2R,3R,4R)-3-[(3,4-difluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124712093
(1S,2R,3R,4R)-3-[(3,4-dibromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 50937493

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[(4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-3-[(4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 11880212) is (1R,2S,3R,4S)-3-[(4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S)-3-[(4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-3-[(4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2S,3R,4S)-3-[(4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is XXEUORHXHOMNOK-DTVLGXAZSA-N. The full InChI is InChI=1S/C15H14N2O5/c18-14(16-10-3-5-11(6-4-10)17(21)22)12-8-1-2-9(7-8)13(12)15(19)20/h1-6,8-9,12-13H,7H2,(H,16,18)(H,19,20)/t8-,9+,12-,13+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-[(4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4S)-3-[(4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 302.29 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-[(4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 11880212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).