(4-nitrophenyl)methyl (1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate

C17H14N2O6 — CID 15939559

IUPAC(4-nitrophenyl)methyl (1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C17H14N2O6/c20-15-13-10-3-4-11(7-10)14(13)16(21)18(15)17(22)25-8-9-1-5-12(6-2-9)19(23)24/h1-6,10-11,13-14H,7-8H2/t10-,11+,13-,14+
InChIKeyWVUFILZDNANQPL-WVKUQDAKSA-N
MW342.31 g/mol
LogP2.04
Rot. Bonds3

About (4-nitrophenyl)methyl (1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate

(4-nitrophenyl)methyl (1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate (PubChem CID 15939559) has the molecular formula C17H14N2O6 and a molecular weight of 342.31 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate
PubChem CID15939559
Molecular FormulaC17H14N2O6
Molecular Weight342.31 g/mol
Exact Mass342.09
IUPAC Name(4-nitrophenyl)methyl (1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C17H14N2O6/c20-15-13-10-3-4-11(7-10)14(13)16(21)18(15)17(22)25-8-9-1-5-12(6-2-9)19(23)24/h1-6,10-11,13-14H,7-8H2/t10-,11+,13-,14+
InChIKeyWVUFILZDNANQPL-WVKUQDAKSA-N
XLogP2.04
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (4-nitrophenyl)methyl carbonate
CID 59284766
(1R,2S,6S,7S)-4-[4-[(4-nitrophenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 27110076
(1S,2R,6S,7R)-4-[4-[(4-nitrophenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 51710985
(1R,2S,6S,7S)-4-[4-[[4-(4-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 27110068
bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate
CID 14852197
bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate
CID 10983428
(1R,2S,6R,7R)-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98095959
(4-nitrophenyl)methyl piperidine-1-carboxylate
CID 14021155
[2-(4-nitrophenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoate
CID 98123135
[2-(4-nitrophenyl)-2-oxoethyl] (2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoate
CID 124720676
(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 87883694
4-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2895063

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate (CID 15939559) is (4-nitrophenyl)methyl (1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (4-nitrophenyl)methyl (1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate?
The InChIKey is WVUFILZDNANQPL-WVKUQDAKSA-N. The full InChI is InChI=1S/C17H14N2O6/c20-15-13-10-3-4-11(7-10)14(13)16(21)18(15)17(22)25-8-9-1-5-12(6-2-9)19(23)24/h1-6,10-11,13-14H,7-8H2/t10-,11+,13-,14+.
What are the key properties of (4-nitrophenyl)methyl (1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate?
(4-nitrophenyl)methyl (1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate has a molecular weight of 342.31 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate is sourced from PubChem (CID 15939559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).