N-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-nitrobenzamide

C16H13N3O5 — CID 2304012

IUPACN-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-nitrobenzamide
SMILESO=C(NN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O5/c20-14(10-2-1-3-11(7-10)19(23)24)17-18-15(21)12-8-4-5-9(6-8)13(12)16(18)22/h1-5,7-9,12-13H,6H2,(H,17,20)/t8-,9+,12+,13-
InChIKeyAPXOQIDBUCNACD-JDNZLRHBSA-N
MW327.30 g/mol
LogP1.05
Rot. Bonds3

About N-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-nitrobenzamide

N-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-nitrobenzamide (PubChem CID 2304012) has the molecular formula C16H13N3O5 and a molecular weight of 327.30 g/mol. Its IUPAC name is N-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-nitrobenzamide
PubChem CID2304012
Molecular FormulaC16H13N3O5
Molecular Weight327.30 g/mol
Exact Mass327.09
IUPAC NameN-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-nitrobenzamide
SMILESO=C(NN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O5/c20-14(10-2-1-3-11(7-10)19(23)24)17-18-15(21)12-8-4-5-9(6-8)13(12)16(18)22/h1-5,7-9,12-13H,6H2,(H,17,20)/t8-,9+,12+,13-
InChIKeyAPXOQIDBUCNACD-JDNZLRHBSA-N
XLogP1.05
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-bromo-N-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 7322958
(1S,2S,6S,7S)-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306191
[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3-nitrobenzoate
CID 2925100
N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-methylbenzamide
CID 23306320
2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-nitrophenyl)acetamide
CID 98208528
N-morpholin-4-yl-3-nitrobenzamide
CID 871425
3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-nitrophenyl)propanamide
CID 22107718
N-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-methoxybenzamide
CID 98048902
N-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide
CID 7722119
2-chloro-N-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 124714552
2-chloro-N-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 7089014
4-[4-[3-(3-nitrophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2913388

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-nitrobenzamide?
The IUPAC name of N-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-nitrobenzamide (CID 2304012) is N-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-nitrobenzamide?
The canonical SMILES for N-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-nitrobenzamide is O=C(NN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-nitrobenzamide?
The InChIKey is APXOQIDBUCNACD-JDNZLRHBSA-N. The full InChI is InChI=1S/C16H13N3O5/c20-14(10-2-1-3-11(7-10)19(23)24)17-18-15(21)12-8-4-5-9(6-8)13(12)16(18)22/h1-5,7-9,12-13H,6H2,(H,17,20)/t8-,9+,12+,13-.
What are the key properties of N-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-nitrobenzamide?
N-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-nitrobenzamide has a molecular weight of 327.30 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-nitrobenzamide is sourced from PubChem (CID 2304012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).