(1R,3S,6R,7R,9R)-N-(3-nitrophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

C15H14N2O5 — CID 934437

IUPAC(1R,3S,6R,7R,9R)-N-(3-nitrophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2C[C@@H]3[C@H]1C(=O)O[C@H]3C2
InChIInChI=1S/C15H14N2O5/c18-14(16-8-2-1-3-9(6-8)17(20)21)12-7-4-10-11(5-7)22-15(19)13(10)12/h1-3,6-7,10-13H,4-5H2,(H,16,18)/t7-,10+,11+,12-,13-/m1/s1
InChIKeyUHCXMHUYYNWACA-BIRIHMBJSA-N
MW302.29 g/mol
LogP1.73
Rot. Bonds3

About (1R,3S,6R,7R,9R)-N-(3-nitrophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

(1R,3S,6R,7R,9R)-N-(3-nitrophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 934437) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is (1R,3S,6R,7R,9R)-N-(3-nitrophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.

Molecular Properties

Compound Name(1R,3S,6R,7R,9R)-N-(3-nitrophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID934437
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Name(1R,3S,6R,7R,9R)-N-(3-nitrophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2C[C@@H]3[C@H]1C(=O)O[C@H]3C2
InChIInChI=1S/C15H14N2O5/c18-14(16-8-2-1-3-9(6-8)17(20)21)12-7-4-10-11(5-7)22-15(19)13(10)12/h1-3,6-7,10-13H,4-5H2,(H,16,18)/t7-,10+,11+,12-,13-/m1/s1
InChIKeyUHCXMHUYYNWACA-BIRIHMBJSA-N
XLogP1.73
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,3R,6S,7R,9R)-5-oxo-N-[3-(trifluoromethyl)phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11881769
(1R,3R,6S,7R,9R)-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11894679
N-(3,5-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 6497078
(1R,4Z,8R)-N-(3-nitrophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5390129
(1R,3R,6R,7S,9R)-N-(2,6-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 22524899
(1S,4Z,8E,12R)-N-(3-nitrophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 7719959
(1R,3S,6R,7R,9R)-N-[4-[(3-methoxyphenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 7268947
(1R,3R,6R,7R,9S)-N-[3-[methyl-(3-methylphenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 46262594
(1R,3S,6R,7R,9R)-N-(4-methoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 7438040
N-(2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 6497077
[2-(3-chloroanilino)-2-oxoethyl] 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 3164215
(1R,3R,6S,7S,9S)-N-[4-[(4-chlorophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 21174762

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6R,7R,9R)-N-(3-nitrophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The IUPAC name of (1R,3S,6R,7R,9R)-N-(3-nitrophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (CID 934437) is (1R,3S,6R,7R,9R)-N-(3-nitrophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.
What is the SMILES notation for (1R,3S,6R,7R,9R)-N-(3-nitrophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The canonical SMILES for (1R,3S,6R,7R,9R)-N-(3-nitrophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is O=C(Nc1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2C[C@@H]3[C@H]1C(=O)O[C@H]3C2.
What is the InChIKey of (1R,3S,6R,7R,9R)-N-(3-nitrophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is UHCXMHUYYNWACA-BIRIHMBJSA-N. The full InChI is InChI=1S/C15H14N2O5/c18-14(16-8-2-1-3-9(6-8)17(20)21)12-7-4-10-11(5-7)22-15(19)13(10)12/h1-3,6-7,10-13H,4-5H2,(H,16,18)/t7-,10+,11+,12-,13-/m1/s1.
What are the key properties of (1R,3S,6R,7R,9R)-N-(3-nitrophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
(1R,3S,6R,7R,9R)-N-(3-nitrophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide has a molecular weight of 302.29 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6R,7R,9R)-N-(3-nitrophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 934437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).