ethyl 2-(4-bromo-2-nitro-N-propylanilino)acetate

C13H17BrN2O4 — CID 62006269

IUPACethyl 2-(4-bromo-2-nitro-N-propylanilino)acetate
SMILESCCCN(CC(=O)OCC)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O4/c1-3-7-15(9-13(17)20-4-2)11-6-5-10(14)8-12(11)16(18)19/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyDJQYJEXNNLMVRR-UHFFFAOYSA-N
MW345.19 g/mol
LogP3.14
Rot. Bonds7

About ethyl 2-(4-bromo-2-nitro-N-propylanilino)acetate

ethyl 2-(4-bromo-2-nitro-N-propylanilino)acetate (PubChem CID 62006269) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is ethyl 2-(4-bromo-2-nitro-N-propylanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-2-nitro-N-propylanilino)acetate
PubChem CID62006269
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Nameethyl 2-(4-bromo-2-nitro-N-propylanilino)acetate
SMILESCCCN(CC(=O)OCC)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O4/c1-3-7-15(9-13(17)20-4-2)11-6-5-10(14)8-12(11)16(18)19/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyDJQYJEXNNLMVRR-UHFFFAOYSA-N
XLogP3.14
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 53.14
H-Bond Donors ≤ 50
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'}

Analyze ethyl 2-(4-bromo-2-nitro-N-propylanilino)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(4-bromo-N-ethyl-2-nitroanilino)acetate
CID 62005700
ethyl 2-(4-methyl-2-nitro-N-propylanilino)acetate
CID 62006841
ethyl 2-(5-fluoro-2-nitro-N-propylanilino)acetate
CID 62378358
ethyl 2-(5-chloro-2-nitro-N-propylanilino)acetate
CID 115472006
ethyl 2-[4-bromo-N-propyl-2-(trifluoromethyl)anilino]acetate
CID 65483634
ethyl 2-(N-ethyl-4-fluoro-2-nitroanilino)acetate
CID 62005884
ethyl 2-(3-methyl-4-nitro-N-propylanilino)acetate
CID 62007213
methyl 2-(4-carbamoyl-2-nitro-N-propylanilino)acetate
CID 62006321
ethyl 2-[(5-methyl-4-nitro-2-pyridinyl)-propylamino]acetate
CID 83271526
2-(4-bromo-N-butyl-2-nitroanilino)ethanol
CID 61448290
4-bromo-N,N-bis(2-methoxyethyl)-2-nitroaniline
CID 60647488
methyl 2-(2-bromo-4-nitro-N-propylanilino)acetate
CID 62006510

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-2-nitro-N-propylanilino)acetate?
The IUPAC name of ethyl 2-(4-bromo-2-nitro-N-propylanilino)acetate (CID 62006269) is ethyl 2-(4-bromo-2-nitro-N-propylanilino)acetate.
What is the SMILES notation for ethyl 2-(4-bromo-2-nitro-N-propylanilino)acetate?
The canonical SMILES for ethyl 2-(4-bromo-2-nitro-N-propylanilino)acetate is CCCN(CC(=O)OCC)c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(4-bromo-2-nitro-N-propylanilino)acetate?
The InChIKey is DJQYJEXNNLMVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-3-7-15(9-13(17)20-4-2)11-6-5-10(14)8-12(11)16(18)19/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of ethyl 2-(4-bromo-2-nitro-N-propylanilino)acetate?
ethyl 2-(4-bromo-2-nitro-N-propylanilino)acetate has a molecular weight of 345.19 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-2-nitro-N-propylanilino)acetate is sourced from PubChem (CID 62006269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).