[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate

C17H18Br2N2O5 — CID 98287786

IUPAC[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESO=C(COC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2)Nc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C17H18Br2N2O5/c18-13-6-12(21(24)25)7-14(19)17(13)20-15(22)8-26-16(23)5-11-4-9-1-2-10(11)3-9/h6-7,9-11H,1-5,8H2,(H,20,22)/t9-,10-,11-/m0/s1
InChIKeyHVYLUEKBCIARCL-DCAQKATOSA-N
MW490.15 g/mol
LogP4.43
Rot. Bonds6

About [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate

[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 98287786) has the molecular formula C17H18Br2N2O5 and a molecular weight of 490.15 g/mol. Its IUPAC name is [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID98287786
Molecular FormulaC17H18Br2N2O5
Molecular Weight490.15 g/mol
Exact Mass487.96
IUPAC Name[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESO=C(COC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2)Nc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C17H18Br2N2O5/c18-13-6-12(21(24)25)7-14(19)17(13)20-15(22)8-26-16(23)5-11-4-9-1-2-10(11)3-9/h6-7,9-11H,1-5,8H2,(H,20,22)/t9-,10-,11-/m0/s1
InChIKeyHVYLUEKBCIARCL-DCAQKATOSA-N
XLogP4.43
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.15
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-nitroanilino)-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174563
[2-(4-nitroanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932978
[2-(3-nitroanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916083
[2-(2-bromoanilino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556753
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174367
[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] propanoate
CID 7851463
[2-(2,6-dichloro-4-sulfamoylanilino)-2-oxoethyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 98300681
[2-(3-bromoanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932916
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 2338272
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 50935599
(2-anilino-2-oxoethyl) 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23739831
(2-anilino-2-oxoethyl) 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174519

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate (CID 98287786) is [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate is O=C(COC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2)Nc1c(Br)cc([N+](=O)[O-])cc1Br.
What is the InChIKey of [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is HVYLUEKBCIARCL-DCAQKATOSA-N. The full InChI is InChI=1S/C17H18Br2N2O5/c18-13-6-12(21(24)25)7-14(19)17(13)20-15(22)8-26-16(23)5-11-4-9-1-2-10(11)3-9/h6-7,9-11H,1-5,8H2,(H,20,22)/t9-,10-,11-/m0/s1.
What are the key properties of [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 490.15 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 98287786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).