[3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-nitrobenzoate

C22H18N2O6 — CID 7007261

IUPAC[3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-nitrobenzoate
SMILESO=C(Oc1cccc(N2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H18N2O6/c25-20-18-12-7-8-13(9-12)19(18)21(26)23(20)15-4-2-6-17(11-15)30-22(27)14-3-1-5-16(10-14)24(28)29/h1-6,10-13,18-19H,7-9H2/t12-,13+,18-,19-/m0/s1
InChIKeyLXJDECQUUSHPCJ-ATNYCFDYSA-N
MW406.39 g/mol
LogP3.35
Rot. Bonds4

About [3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-nitrobenzoate

[3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-nitrobenzoate (PubChem CID 7007261) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is [3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-nitrobenzoate
PubChem CID7007261
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name[3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-nitrobenzoate
SMILESO=C(Oc1cccc(N2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H18N2O6/c25-20-18-12-7-8-13(9-12)19(18)21(26)23(20)15-4-2-6-17(11-15)30-22(27)14-3-1-5-16(10-14)24(28)29/h1-6,10-13,18-19H,7-9H2/t12-,13+,18-,19-/m0/s1
InChIKeyLXJDECQUUSHPCJ-ATNYCFDYSA-N
XLogP3.35
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3-nitrobenzoate
CID 2925100
[3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzoate
CID 11881592
[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-methoxybenzoate
CID 11882197
naphthalen-2-yl 3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 18153897
(3,4-dimethylphenyl) 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 3399513
(4-nitrophenyl) 4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 124724654
(4-bromophenyl) 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 2919069
(4-methoxycarbonylphenyl) 3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11903739
phenyl 2-[3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxybenzoate
CID 6595655
phenyl 2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoyl]oxybenzoate
CID 2924857
[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] acetate
CID 11881589
[3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-chlorobenzoate
CID 98134755

Frequently Asked Questions

What is the IUPAC name of [3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-nitrobenzoate?
The IUPAC name of [3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-nitrobenzoate (CID 7007261) is [3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-nitrobenzoate.
What is the SMILES notation for [3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-nitrobenzoate?
The canonical SMILES for [3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-nitrobenzoate is O=C(Oc1cccc(N2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-nitrobenzoate?
The InChIKey is LXJDECQUUSHPCJ-ATNYCFDYSA-N. The full InChI is InChI=1S/C22H18N2O6/c25-20-18-12-7-8-13(9-12)19(18)21(26)23(20)15-4-2-6-17(11-15)30-22(27)14-3-1-5-16(10-14)24(28)29/h1-6,10-13,18-19H,7-9H2/t12-,13+,18-,19-/m0/s1.
What are the key properties of [3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-nitrobenzoate?
[3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-nitrobenzoate has a molecular weight of 406.39 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-nitrobenzoate is sourced from PubChem (CID 7007261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).