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

C15H16Br2N2O6 — CID 24686669

IUPAC[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate
SMILESO=C(COC(=O)C1(O)CCCCC1)Nc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C15H16Br2N2O6/c16-10-6-9(19(23)24)7-11(17)13(10)18-12(20)8-25-14(21)15(22)4-2-1-3-5-15/h6-7,22H,1-5,8H2,(H,18,20)
InChIKeyPAUBYSUYZOZHIA-UHFFFAOYSA-N
MW480.11 g/mol
LogP3.30
Rot. Bonds5

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

[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate (PubChem CID 24686669) has the molecular formula C15H16Br2N2O6 and a molecular weight of 480.11 g/mol. Its IUPAC name is [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate
PubChem CID24686669
Molecular FormulaC15H16Br2N2O6
Molecular Weight480.11 g/mol
Exact Mass477.94
IUPAC Name[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate
SMILESO=C(COC(=O)C1(O)CCCCC1)Nc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C15H16Br2N2O6/c16-10-6-9(19(23)24)7-11(17)13(10)18-12(20)8-25-14(21)15(22)4-2-1-3-5-15/h6-7,22H,1-5,8H2,(H,18,20)
InChIKeyPAUBYSUYZOZHIA-UHFFFAOYSA-N
XLogP3.30
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.11
LogP ≤ 53.30
H-Bond Donors ≤ 52
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'}

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Related Compounds

[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] propanoate
CID 7851463
[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 5145434
[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 4177789
[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 98287786
N-(2,6-dibromo-4-nitrophenyl)-2-(dimethylamino)acetamide
CID 3630388
1-[(2-bromo-5-nitrophenoxy)methyl]cyclohexan-1-ol
CID 102977776
[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 16796671
(2,6-dibromo-4-nitrophenyl)thiourea
CID 3776125
[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 98418174
[2-(4-nitroanilino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 8661574
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate
CID 46684781
[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] carbamimidothioate
CID 3722374

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate?
The IUPAC name of [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate (CID 24686669) is [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate is O=C(COC(=O)C1(O)CCCCC1)Nc1c(Br)cc([N+](=O)[O-])cc1Br.
What is the InChIKey of [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate?
The InChIKey is PAUBYSUYZOZHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Br2N2O6/c16-10-6-9(19(23)24)7-11(17)13(10)18-12(20)8-25-14(21)15(22)4-2-1-3-5-15/h6-7,22H,1-5,8H2,(H,18,20).
What are the key properties of [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate?
[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate has a molecular weight of 480.11 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 24686669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).