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

C24H19ClN4O6 — CID 126408209

IUPACN-(4-chlorophenyl)-2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-nitrophenoxy]acetamide
SMILESO=C(COc1ccc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1[N+](=O)[O-])Nc1ccc(Cl)cc1
InChIInChI=1S/C24H19ClN4O6/c25-16-4-6-17(7-5-16)27-20(30)12-35-19-8-1-13(9-18(19)29(33)34)11-26-28-23(31)21-14-2-3-15(10-14)22(21)24(28)32/h1-9,11,14-15,21-22H,10,12H2,(H,27,30)/t14-,15-,21-,22+/m0/s1
InChIKeyBBKAZYVFTPTWIA-YKTUVVHCSA-N
MW494.89 g/mol
LogP3.41
Rot. Bonds7

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

N-(4-chlorophenyl)-2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-nitrophenoxy]acetamide (PubChem CID 126408209) has the molecular formula C24H19ClN4O6 and a molecular weight of 494.89 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-nitrophenoxy]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-nitrophenoxy]acetamide
PubChem CID126408209
Molecular FormulaC24H19ClN4O6
Molecular Weight494.89 g/mol
Exact Mass494.10
IUPAC NameN-(4-chlorophenyl)-2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-nitrophenoxy]acetamide
SMILESO=C(COc1ccc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1[N+](=O)[O-])Nc1ccc(Cl)cc1
InChIInChI=1S/C24H19ClN4O6/c25-16-4-6-17(7-5-16)27-20(30)12-35-19-8-1-13(9-18(19)29(33)34)11-26-28-23(31)21-14-2-3-15(10-14)22(21)24(28)32/h1-9,11,14-15,21-22H,10,12H2,(H,27,30)/t14-,15-,21-,22+/m0/s1
InChIKeyBBKAZYVFTPTWIA-YKTUVVHCSA-N
XLogP3.41
TPSA131.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.89
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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

N-(4-chlorophenyl)-2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-nitrophenoxy]acetamide
CID 3375588
N-(4-chlorophenyl)-2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodophenoxy]acetamide
CID 126412341
2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-nitrophenoxy]-N-(2-methylphenyl)acetamide
CID 126408429
N-(4-chlorophenyl)-2-[2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]acetamide
CID 126411557
(1R,2R,6S,7R)-4-[(3-nitro-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126410400
2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodophenoxy]-N-(4-methylphenyl)acetamide
CID 126409951
2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]-N-phenylacetamide
CID 126413512
2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-phenylacetamide
CID 126410503
3-[[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-nitrophenoxy]methyl]benzoic acid
CID 4238560
2-(4-chloro-2-nitrophenoxy)-N-(4-chlorophenyl)acetamide
CID 7991150
(1R,2R,6S,7R)-4-[[3-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126409952
2-[2,6-dichloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]-N-phenylacetamide
CID 126411408

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-nitrophenoxy]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-nitrophenoxy]acetamide (CID 126408209) is N-(4-chlorophenyl)-2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-nitrophenoxy]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-nitrophenoxy]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-nitrophenoxy]acetamide is O=C(COc1ccc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1[N+](=O)[O-])Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-nitrophenoxy]acetamide?
The InChIKey is BBKAZYVFTPTWIA-YKTUVVHCSA-N. The full InChI is InChI=1S/C24H19ClN4O6/c25-16-4-6-17(7-5-16)27-20(30)12-35-19-8-1-13(9-18(19)29(33)34)11-26-28-23(31)21-14-2-3-15(10-14)22(21)24(28)32/h1-9,11,14-15,21-22H,10,12H2,(H,27,30)/t14-,15-,21-,22+/m0/s1.
What are the key properties of N-(4-chlorophenyl)-2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-nitrophenoxy]acetamide?
N-(4-chlorophenyl)-2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-nitrophenoxy]acetamide has a molecular weight of 494.89 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-nitrophenoxy]acetamide is sourced from PubChem (CID 126408209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).