ethyl 4-(2-bromo-4-nitroanilino)butanoate

C12H15BrN2O4 — CID 64579336

IUPACethyl 4-(2-bromo-4-nitroanilino)butanoate
SMILESCCOC(=O)CCCNc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H15BrN2O4/c1-2-19-12(16)4-3-7-14-11-6-5-9(15(17)18)8-10(11)13/h5-6,8,14H,2-4,7H2,1H3
InChIKeyZXDDUCWUUIHOAB-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.11
Rot. Bonds7

About ethyl 4-(2-bromo-4-nitroanilino)butanoate

ethyl 4-(2-bromo-4-nitroanilino)butanoate (PubChem CID 64579336) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is ethyl 4-(2-bromo-4-nitroanilino)butanoate.

Molecular Properties

Compound Nameethyl 4-(2-bromo-4-nitroanilino)butanoate
PubChem CID64579336
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Nameethyl 4-(2-bromo-4-nitroanilino)butanoate
SMILESCCOC(=O)CCCNc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H15BrN2O4/c1-2-19-12(16)4-3-7-14-11-6-5-9(15(17)18)8-10(11)13/h5-6,8,14H,2-4,7H2,1H3
InChIKeyZXDDUCWUUIHOAB-UHFFFAOYSA-N
XLogP3.11
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

ethyl 4-(2,4-dinitroanilino)butanoate
CID 2836112
5-(2-bromo-4-nitroanilino)pentanamide
CID 114162448
ethyl 4-[(2-bromo-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4945842
ethyl 4-(4-bromo-2-carbamoylanilino)butanoate
CID 114890139
ethyl 4-[3-(methylamino)-5-nitroanilino]butanoate
CID 80844400
2-bromo-N-(2-ethylsulfonylethyl)-4-nitroaniline
CID 114111392
ethyl 4-[(5-nitropyrimidin-2-yl)amino]butanoate
CID 64578558
ethyl 4-(3-fluoro-2-nitroanilino)butanoate
CID 64575091
ethyl 4-[(2-fluoro-5-nitrobenzoyl)amino]butanoate
CID 64576557
ethyl 4-(3,5-difluoro-2-nitroanilino)butanoate
CID 115507456
ethyl 4-[(2-methoxy-5-nitrophenyl)methylamino]butanoate
CID 60677428
2-bromo-N-(2-ethoxypropyl)-4-nitroaniline
CID 115658151

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromo-4-nitroanilino)butanoate?
The IUPAC name of ethyl 4-(2-bromo-4-nitroanilino)butanoate (CID 64579336) is ethyl 4-(2-bromo-4-nitroanilino)butanoate.
What is the SMILES notation for ethyl 4-(2-bromo-4-nitroanilino)butanoate?
The canonical SMILES for ethyl 4-(2-bromo-4-nitroanilino)butanoate is CCOC(=O)CCCNc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of ethyl 4-(2-bromo-4-nitroanilino)butanoate?
The InChIKey is ZXDDUCWUUIHOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-2-19-12(16)4-3-7-14-11-6-5-9(15(17)18)8-10(11)13/h5-6,8,14H,2-4,7H2,1H3.
What are the key properties of ethyl 4-(2-bromo-4-nitroanilino)butanoate?
ethyl 4-(2-bromo-4-nitroanilino)butanoate has a molecular weight of 331.17 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-bromo-4-nitroanilino)butanoate is sourced from PubChem (CID 64579336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).