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

C18H16ClN3O4 — CID 3291483

IUPAC2-[4-chloro-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(Cl)cc1C=NN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C18H16ClN3O4/c19-12-3-4-13(26-8-14(20)23)11(6-12)7-21-22-17(24)15-9-1-2-10(5-9)16(15)18(22)25/h1-4,6-7,9-10,15-16H,5,8H2,(H2,20,23)
InChIKeyMKCMEDMWQAQWLE-UHFFFAOYSA-N
MW373.80 g/mol
LogP1.35
Rot. Bonds5

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

2-[4-chloro-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide (PubChem CID 3291483) has the molecular formula C18H16ClN3O4 and a molecular weight of 373.80 g/mol. Its IUPAC name is 2-[4-chloro-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-chloro-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide
PubChem CID3291483
Molecular FormulaC18H16ClN3O4
Molecular Weight373.80 g/mol
Exact Mass373.08
IUPAC Name2-[4-chloro-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(Cl)cc1C=NN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C18H16ClN3O4/c19-12-3-4-13(26-8-14(20)23)11(6-12)7-21-22-17(24)15-9-1-2-10(5-9)16(15)18(22)25/h1-4,6-7,9-10,15-16H,5,8H2,(H2,20,23)
InChIKeyMKCMEDMWQAQWLE-UHFFFAOYSA-N
XLogP1.35
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,6S,7R)-4-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 22524870
(2R)-2-[4-chloro-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoic acid
CID 126409422
3-[[4-chloro-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126413329
ethyl 2-[4-chloro-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]propanoate
CID 4643631
2-[5-(dimethylamino)-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide
CID 3341969
2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-ethoxyphenoxy]acetamide
CID 4666536
methyl 2-[4-bromo-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetate
CID 3917462
[4-chloro-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenyl] 2-chlorobenzoate
CID 126413697
ethyl 2-[2-chloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetate
CID 126405586
2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetamide
CID 126409948
(1R,2S,6R,7R)-4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124536060
methyl 2-[2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-4-nitrophenoxy]acetate
CID 126412925

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide?
The IUPAC name of 2-[4-chloro-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide (CID 3291483) is 2-[4-chloro-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-chloro-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-chloro-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide is NC(=O)COc1ccc(Cl)cc1C=NN1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 2-[4-chloro-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide?
The InChIKey is MKCMEDMWQAQWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4/c19-12-3-4-13(26-8-14(20)23)11(6-12)7-21-22-17(24)15-9-1-2-10(5-9)16(15)18(22)25/h1-4,6-7,9-10,15-16H,5,8H2,(H2,20,23).
What are the key properties of 2-[4-chloro-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide?
2-[4-chloro-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide has a molecular weight of 373.80 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide is sourced from PubChem (CID 3291483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).