2-chloro-5-[5-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid

C21H15ClN2O5 — CID 124920174

IUPAC2-chloro-5-[5-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccc(C=NN3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)o2)ccc1Cl
InChIInChI=1S/C21H15ClN2O5/c22-15-5-3-10(8-14(15)21(27)28)16-6-4-13(29-16)9-23-24-19(25)17-11-1-2-12(7-11)18(17)20(24)26/h1-6,8-9,11-12,17-18H,7H2,(H,27,28)/t11-,12-,17-,18+/m0/s1
InChIKeyAEZWOFJXIDANBO-GNTOHDJUSA-N
MW410.81 g/mol
LogP3.44
Rot. Bonds4

About 2-chloro-5-[5-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid

2-chloro-5-[5-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid (PubChem CID 124920174) has the molecular formula C21H15ClN2O5 and a molecular weight of 410.81 g/mol. Its IUPAC name is 2-chloro-5-[5-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[5-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid
PubChem CID124920174
Molecular FormulaC21H15ClN2O5
Molecular Weight410.81 g/mol
Exact Mass410.07
IUPAC Name2-chloro-5-[5-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccc(C=NN3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)o2)ccc1Cl
InChIInChI=1S/C21H15ClN2O5/c22-15-5-3-10(8-14(15)21(27)28)16-6-4-13(29-16)9-23-24-19(25)17-11-1-2-12(7-11)18(17)20(24)26/h1-6,8-9,11-12,17-18H,7H2,(H,27,28)/t11-,12-,17-,18+/m0/s1
InChIKeyAEZWOFJXIDANBO-GNTOHDJUSA-N
XLogP3.44
TPSA100.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.81
LogP ≤ 53.44
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'}

Analyze 2-chloro-5-[5-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid with MolForge

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Related Compounds

methyl 2-chloro-5-[5-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoate
CID 51689371
methyl 2-chloro-5-[5-[(Z)-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoate
CID 22525506
ethyl 2-chloro-5-[5-[(Z)-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoate
CID 98160733
4-[5-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid
CID 126409114
3-[5-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid
CID 126408962
(1R,2S,6R,7R)-4-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126414426
(1R,2S,6S,7R,8S,10S)-4-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98104926
3-[5-[(E)-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]furan-2-yl]benzoic acid
CID 5336536
ethyl 2-chloro-5-[5-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)iminomethyl]furan-2-yl]benzoate
CID 2927930
methyl 4-chloro-3-[5-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]furan-2-yl]benzoate
CID 4621393
4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 71950812
4-[5-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]-3-methylbenzoic acid
CID 126412910

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[5-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid (CID 124920174) is 2-chloro-5-[5-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[5-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[5-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid is O=C(O)c1cc(-c2ccc(C=NN3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)o2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[5-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid?
The InChIKey is AEZWOFJXIDANBO-GNTOHDJUSA-N. The full InChI is InChI=1S/C21H15ClN2O5/c22-15-5-3-10(8-14(15)21(27)28)16-6-4-13(29-16)9-23-24-19(25)17-11-1-2-12(7-11)18(17)20(24)26/h1-6,8-9,11-12,17-18H,7H2,(H,27,28)/t11-,12-,17-,18+/m0/s1.
What are the key properties of 2-chloro-5-[5-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid?
2-chloro-5-[5-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid has a molecular weight of 410.81 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 124920174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).