ethyl 2-(2-bromo-6-nitroanilino)acetate

C10H11BrN2O4 — CID 176550415

IUPACethyl 2-(2-bromo-6-nitroanilino)acetate
SMILESCCOC(=O)CNc1c(Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H11BrN2O4/c1-2-17-9(14)6-12-10-7(11)4-3-5-8(10)13(15)16/h3-5,12H,2,6H2,1H3
InChIKeyRJQPVOOKYOGXIN-UHFFFAOYSA-N
MW303.11 g/mol
LogP2.33
Rot. Bonds5

About ethyl 2-(2-bromo-6-nitroanilino)acetate

ethyl 2-(2-bromo-6-nitroanilino)acetate (PubChem CID 176550415) has the molecular formula C10H11BrN2O4 and a molecular weight of 303.11 g/mol. Its IUPAC name is ethyl 2-(2-bromo-6-nitroanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(2-bromo-6-nitroanilino)acetate
PubChem CID176550415
Molecular FormulaC10H11BrN2O4
Molecular Weight303.11 g/mol
Exact Mass301.99
IUPAC Nameethyl 2-(2-bromo-6-nitroanilino)acetate
SMILESCCOC(=O)CNc1c(Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H11BrN2O4/c1-2-17-9(14)6-12-10-7(11)4-3-5-8(10)13(15)16/h3-5,12H,2,6H2,1H3
InChIKeyRJQPVOOKYOGXIN-UHFFFAOYSA-N
XLogP2.33
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.11
LogP ≤ 52.33
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

ethyl 2-(2,6-dinitroanilino)acetate
CID 14002039
ethyl 2-(2-chloro-6-nitroanilino)acetate
CID 62083715
1-bromo-2-nitrobenzene;diethyl propanedioate
CID 174829030
ethyl 2-[(2-methyl-6-nitrobenzoyl)amino]acetate
CID 54920998
butyl 2-(2,6-dibromoanilino)acetate
CID 107598810
ethyl 4-(2-chloro-6-nitroanilino)butanoate
CID 64578751
(3R)-3-(2-bromo-6-nitroanilino)butanoic acid
CID 121271764
ethyl 2-[[3-nitro-2-(propylamino)phenyl]methylsulfanyl]acetate
CID 107352650
ethyl 2-bromo-6-[(2-ethoxy-2-oxoethyl)amino]benzoate
CID 10592499
diethyl 2-[(2-bromo-6-nitrophenyl)methylidene]propanedioate
CID 167510740
ethyl 2-[(3-nitro-2-oxochromen-4-yl)amino]acetate
CID 3356668
2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-6-nitrobenzoic acid
CID 103239583

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromo-6-nitroanilino)acetate?
The IUPAC name of ethyl 2-(2-bromo-6-nitroanilino)acetate (CID 176550415) is ethyl 2-(2-bromo-6-nitroanilino)acetate.
What is the SMILES notation for ethyl 2-(2-bromo-6-nitroanilino)acetate?
The canonical SMILES for ethyl 2-(2-bromo-6-nitroanilino)acetate is CCOC(=O)CNc1c(Br)cccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(2-bromo-6-nitroanilino)acetate?
The InChIKey is RJQPVOOKYOGXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O4/c1-2-17-9(14)6-12-10-7(11)4-3-5-8(10)13(15)16/h3-5,12H,2,6H2,1H3.
What are the key properties of ethyl 2-(2-bromo-6-nitroanilino)acetate?
ethyl 2-(2-bromo-6-nitroanilino)acetate has a molecular weight of 303.11 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromo-6-nitroanilino)acetate is sourced from PubChem (CID 176550415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).