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

C18H15N3O7 — CID 126408889

IUPAC2-[2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]acetic acid
SMILESO=C(O)COc1c(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O7/c22-13(23)8-28-16-11(2-1-3-12(16)21(26)27)7-19-20-17(24)14-9-4-5-10(6-9)15(14)18(20)25/h1-5,7,9-10,14-15H,6,8H2,(H,22,23)/t9-,10-,14-,15+/m0/s1
InChIKeyCSPOPKVJNFIZQK-FCIDVOKBSA-N
MW385.33 g/mol
LogP1.20
Rot. Bonds6

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

2-[2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]acetic acid (PubChem CID 126408889) has the molecular formula C18H15N3O7 and a molecular weight of 385.33 g/mol. Its IUPAC name is 2-[2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]acetic acid
PubChem CID126408889
Molecular FormulaC18H15N3O7
Molecular Weight385.33 g/mol
Exact Mass385.09
IUPAC Name2-[2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]acetic acid
SMILESO=C(O)COc1c(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O7/c22-13(23)8-28-16-11(2-1-3-12(16)21(26)27)7-19-20-17(24)14-9-4-5-10(6-9)15(14)18(20)25/h1-5,7,9-10,14-15H,6,8H2,(H,22,23)/t9-,10-,14-,15+/m0/s1
InChIKeyCSPOPKVJNFIZQK-FCIDVOKBSA-N
XLogP1.20
TPSA139.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 51.20
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'}

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

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Related Compounds

3-[[2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
CID 126408597
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,2S,6R,7R)-4-[[2-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126413857
(1R,2S,6R,7R)-4-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126412450
(1R,2S,6S,7R)-4-[(Z)-(2-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98139920
[2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 126413415
4-[(5-chloro-3-nitro-2-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3886057
3-[[4-bromo-2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
CID 126414362
ethyl 2-[4-chloro-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]acetate
CID 126411592
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
(1R,2S,6R,7R)-4-[[5-bromo-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126408508
(2S)-2-[4-chloro-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]propanoic acid
CID 126413733

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]acetic acid?
The IUPAC name of 2-[2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]acetic acid (CID 126408889) is 2-[2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]acetic acid?
The canonical SMILES for 2-[2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]acetic acid is O=C(O)COc1c(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]acetic acid?
The InChIKey is CSPOPKVJNFIZQK-FCIDVOKBSA-N. The full InChI is InChI=1S/C18H15N3O7/c22-13(23)8-28-16-11(2-1-3-12(16)21(26)27)7-19-20-17(24)14-9-4-5-10(6-9)15(14)18(20)25/h1-5,7,9-10,14-15H,6,8H2,(H,22,23)/t9-,10-,14-,15+/m0/s1.
What are the key properties of 2-[2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]acetic acid?
2-[2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]acetic acid has a molecular weight of 385.33 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]acetic acid is sourced from PubChem (CID 126408889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).