[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] propanoate

C11H10Br2N2O5 — CID 7851463

IUPAC[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)Nc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H10Br2N2O5/c1-2-10(17)20-5-9(16)14-11-7(12)3-6(15(18)19)4-8(11)13/h3-4H,2,5H2,1H3,(H,14,16)
InChIKeyKLFAQSRTTJGKSW-UHFFFAOYSA-N
MW410.02 g/mol
LogP3.01
Rot. Bonds5

About [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] propanoate

[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] propanoate (PubChem CID 7851463) has the molecular formula C11H10Br2N2O5 and a molecular weight of 410.02 g/mol. Its IUPAC name is [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] propanoate.

Molecular Properties

Compound Name[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] propanoate
PubChem CID7851463
Molecular FormulaC11H10Br2N2O5
Molecular Weight410.02 g/mol
Exact Mass407.90
IUPAC Name[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)Nc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H10Br2N2O5/c1-2-10(17)20-5-9(16)14-11-7(12)3-6(15(18)19)4-8(11)13/h3-4H,2,5H2,1H3,(H,14,16)
InChIKeyKLFAQSRTTJGKSW-UHFFFAOYSA-N
XLogP3.01
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.02
LogP ≤ 53.01
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-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate
CID 24686669
[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
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] propanoate
CID 2087469
[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] 3-bromoadamantane-1-carboxylate
CID 5145434
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] propanoate
CID 7851443
[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 98418174
[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 16796671
(2,6-dibromo-4-nitrophenyl)thiourea
CID 3776125
N-(2,6-dibromo-4-nitrophenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 19525733
[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] propanoate?
The IUPAC name of [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] propanoate (CID 7851463) is [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] propanoate.
What is the SMILES notation for [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] propanoate?
The canonical SMILES for [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] propanoate is CCC(=O)OCC(=O)Nc1c(Br)cc([N+](=O)[O-])cc1Br.
What is the InChIKey of [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] propanoate?
The InChIKey is KLFAQSRTTJGKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2N2O5/c1-2-10(17)20-5-9(16)14-11-7(12)3-6(15(18)19)4-8(11)13/h3-4H,2,5H2,1H3,(H,14,16).
What are the key properties of [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] propanoate?
[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] propanoate has a molecular weight of 410.02 g/mol, XLogP of 3.01, 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] propanoate is sourced from PubChem (CID 7851463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).