N-(4-chloro-3-nitrophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide

C17H14ClN3O5 — CID 51180240

IUPACN-(4-chloro-3-nitrophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
SMILESO=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14ClN3O5/c18-11-4-3-10(6-12(11)21(25)26)19-13(22)7-20-16(23)14-8-1-2-9(5-8)15(14)17(20)24/h1-4,6,8-9,14-15H,5,7H2,(H,19,22)
InChIKeyGHKRJVPOBCTFMV-UHFFFAOYSA-N
MW375.77 g/mol
LogP1.99
Rot. Bonds4

About N-(4-chloro-3-nitrophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide

N-(4-chloro-3-nitrophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide (PubChem CID 51180240) has the molecular formula C17H14ClN3O5 and a molecular weight of 375.77 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
PubChem CID51180240
Molecular FormulaC17H14ClN3O5
Molecular Weight375.77 g/mol
Exact Mass375.06
IUPAC NameN-(4-chloro-3-nitrophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
SMILESO=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14ClN3O5/c18-11-4-3-10(6-12(11)21(25)26)19-13(22)7-20-16(23)14-8-1-2-9(5-8)15(14)17(20)24/h1-4,6,8-9,14-15H,5,7H2,(H,19,22)
InChIKeyGHKRJVPOBCTFMV-UHFFFAOYSA-N
XLogP1.99
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.77
LogP ≤ 51.99
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

2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 98587200
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-(3-chlorophenyl)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 23310387
N-(4-chlorophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98174099
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 11937494
N-(4-chloro-3-nitrophenyl)-2-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)acetamide
CID 18097275
2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-naphthalen-2-ylacetamide
CID 98378552
N-(4-chloro-3-nitrophenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetamide
CID 7916485
N-(2,5-dichlorophenyl)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98053253
N-(2,5-dichlorophenyl)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98164986
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-fluorophenyl)acetamide
CID 7336702

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide (CID 51180240) is N-(4-chloro-3-nitrophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide is O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide?
The InChIKey is GHKRJVPOBCTFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O5/c18-11-4-3-10(6-12(11)21(25)26)19-13(22)7-20-16(23)14-8-1-2-9(5-8)15(14)17(20)24/h1-4,6,8-9,14-15H,5,7H2,(H,19,22).
What are the key properties of N-(4-chloro-3-nitrophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide?
N-(4-chloro-3-nitrophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide has a molecular weight of 375.77 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide is sourced from PubChem (CID 51180240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).