2-(2,4-dinitroanilino)ethyl 2-bromopropanoate

C11H12BrN3O6 — CID 71406807

IUPAC2-(2,4-dinitroanilino)ethyl 2-bromopropanoate
SMILESCC(Br)C(=O)OCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrN3O6/c1-7(12)11(16)21-5-4-13-9-3-2-8(14(17)18)6-10(9)15(19)20/h2-3,6-7,13H,4-5H2,1H3
InChIKeyXZCKIMWIFWHGPJ-UHFFFAOYSA-N
MW362.14 g/mol
LogP2.24
Rot. Bonds7

About 2-(2,4-dinitroanilino)ethyl 2-bromopropanoate

2-(2,4-dinitroanilino)ethyl 2-bromopropanoate (PubChem CID 71406807) has the molecular formula C11H12BrN3O6 and a molecular weight of 362.14 g/mol. Its IUPAC name is 2-(2,4-dinitroanilino)ethyl 2-bromopropanoate.

Molecular Properties

Compound Name2-(2,4-dinitroanilino)ethyl 2-bromopropanoate
PubChem CID71406807
Molecular FormulaC11H12BrN3O6
Molecular Weight362.14 g/mol
Exact Mass360.99
IUPAC Name2-(2,4-dinitroanilino)ethyl 2-bromopropanoate
SMILESCC(Br)C(=O)OCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrN3O6/c1-7(12)11(16)21-5-4-13-9-3-2-8(14(17)18)6-10(9)15(19)20/h2-3,6-7,13H,4-5H2,1H3
InChIKeyXZCKIMWIFWHGPJ-UHFFFAOYSA-N
XLogP2.24
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.14
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,4-dinitroaniline
CID 162495808
ethyl 4-(2,4-dinitroanilino)butanoate
CID 2836112
N-[2-[2-(dimethylamino)ethoxy]ethyl]-2,4-dinitroaniline
CID 103952478
(2S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylbutanamide
CID 10428137
methyl (2S,3S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylpentanoate
CID 10452475
methyl (2S)-2-(2,4-dinitroanilino)-3-methylbutanoate
CID 22295077
2-(2,4-dinitroanilino)acetate
CID 4738135
2-(2,4-dinitroanilino)ethylazanium
CID 7122512
(2,4-dinitroanilino) 2-methylpropanoate
CID 19598617
2,4-dinitro-N-(2-prop-2-ynoxyethyl)aniline
CID 58078859
N'-(2,4-dinitrophenyl)methanediamine
CID 23597616
N-(2-methylsulfanylethyl)-2,4-dinitroaniline
CID 60632017

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dinitroanilino)ethyl 2-bromopropanoate?
The IUPAC name of 2-(2,4-dinitroanilino)ethyl 2-bromopropanoate (CID 71406807) is 2-(2,4-dinitroanilino)ethyl 2-bromopropanoate.
What is the SMILES notation for 2-(2,4-dinitroanilino)ethyl 2-bromopropanoate?
The canonical SMILES for 2-(2,4-dinitroanilino)ethyl 2-bromopropanoate is CC(Br)C(=O)OCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-(2,4-dinitroanilino)ethyl 2-bromopropanoate?
The InChIKey is XZCKIMWIFWHGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O6/c1-7(12)11(16)21-5-4-13-9-3-2-8(14(17)18)6-10(9)15(19)20/h2-3,6-7,13H,4-5H2,1H3.
What are the key properties of 2-(2,4-dinitroanilino)ethyl 2-bromopropanoate?
2-(2,4-dinitroanilino)ethyl 2-bromopropanoate has a molecular weight of 362.14 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitroanilino)ethyl 2-bromopropanoate is sourced from PubChem (CID 71406807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).