[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate

C19H19Br3N2O5 — CID 5145434

IUPAC[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)Nc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C19H19Br3N2O5/c20-13-2-12(24(27)28)3-14(21)16(13)23-15(25)8-29-17(26)18-4-10-1-11(5-18)7-19(22,6-10)9-18/h2-3,10-11H,1,4-9H2,(H,23,25)
InChIKeyDIGNQFRXJBCNTQ-UHFFFAOYSA-N
MW595.08 g/mol
LogP5.34
Rot. Bonds5

About [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate

[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate (PubChem CID 5145434) has the molecular formula C19H19Br3N2O5 and a molecular weight of 595.08 g/mol. Its IUPAC name is [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
PubChem CID5145434
Molecular FormulaC19H19Br3N2O5
Molecular Weight595.08 g/mol
Exact Mass591.88
IUPAC Name[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)Nc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C19H19Br3N2O5/c20-13-2-12(24(27)28)3-14(21)16(13)23-15(25)8-29-17(26)18-4-10-1-11(5-18)7-19(22,6-10)9-18/h2-3,10-11H,1,4-9H2,(H,23,25)
InChIKeyDIGNQFRXJBCNTQ-UHFFFAOYSA-N
XLogP5.34
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.08
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate
CID 24686669
[2-(3-methylanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7833182
[2-(4-iodoanilino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate
CID 98590609
[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 98287786
[2-(methylamino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98306479
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 55315856
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98220749
[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] propanoate
CID 7851463
[2-(2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7415252
[2-(4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7415160
(4-nitrophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7900986
[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 4177789

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate?
The IUPAC name of [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate (CID 5145434) is [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate.
What is the SMILES notation for [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate?
The canonical SMILES for [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)Nc1c(Br)cc([N+](=O)[O-])cc1Br.
What is the InChIKey of [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate?
The InChIKey is DIGNQFRXJBCNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Br3N2O5/c20-13-2-12(24(27)28)3-14(21)16(13)23-15(25)8-29-17(26)18-4-10-1-11(5-18)7-19(22,6-10)9-18/h2-3,10-11H,1,4-9H2,(H,23,25).
What are the key properties of [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate?
[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate has a molecular weight of 595.08 g/mol, XLogP of 5.34, 5 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] 3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 5145434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).