4-[[5-bromo-2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C20H20BrN3O5 — CID 5100013

IUPAC4-[[5-bromo-2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(C)(C)Oc1c(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20BrN3O5/c1-20(2,3)29-17-12(7-13(21)8-14(17)24(27)28)9-22-23-18(25)15-10-4-5-11(6-10)16(15)19(23)26/h4-5,7-11,15-16H,6H2,1-3H3
InChIKeyLMFLJIKOKUYDOP-UHFFFAOYSA-N
MW462.30 g/mol
LogP3.68
Rot. Bonds4

About 4-[[5-bromo-2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[[5-bromo-2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 5100013) has the molecular formula C20H20BrN3O5 and a molecular weight of 462.30 g/mol. Its IUPAC name is 4-[[5-bromo-2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[[5-bromo-2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID5100013
Molecular FormulaC20H20BrN3O5
Molecular Weight462.30 g/mol
Exact Mass461.06
IUPAC Name4-[[5-bromo-2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(C)(C)Oc1c(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20BrN3O5/c1-20(2,3)29-17-12(7-13(21)8-14(17)24(27)28)9-22-23-18(25)15-10-4-5-11(6-10)16(15)19(23)26/h4-5,7-11,15-16H,6H2,1-3H3
InChIKeyLMFLJIKOKUYDOP-UHFFFAOYSA-N
XLogP3.68
TPSA102.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.30
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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
(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
4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2865741
(1R,2R,6S,7R)-4-[(5-chloro-3-nitro-2-propan-2-yloxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126410585
(1R,2S,6S,7R)-4-[(Z)-(2-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98139920
(1S,2R,6S,7R)-4-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7457887
(1S,2S,6S,7S)-4-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306528
(1R,2S,6R,7S)-4-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 9429715
4-[[2-bromo-3-chloro-5-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5109315
(1S,2R,6R,7S,8S,10R)-4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 137037123
(1S,2R,6R,7S,8R,10R)-4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 137037122
(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 4-[[5-bromo-2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[[5-bromo-2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 5100013) is 4-[[5-bromo-2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[[5-bromo-2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[[5-bromo-2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC(C)(C)Oc1c(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[5-bromo-2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is LMFLJIKOKUYDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O5/c1-20(2,3)29-17-12(7-13(21)8-14(17)24(27)28)9-22-23-18(25)15-10-4-5-11(6-10)16(15)19(23)26/h4-5,7-11,15-16H,6H2,1-3H3.
What are the key properties of 4-[[5-bromo-2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[[5-bromo-2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 462.30 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 5100013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).