2-[4-bromo-N-(2-methoxyethyl)-2-nitroanilino]ethanol

C11H15BrN2O4 — CID 115672573

IUPAC2-[4-bromo-N-(2-methoxyethyl)-2-nitroanilino]ethanol
SMILESCOCCN(CCO)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15BrN2O4/c1-18-7-5-13(4-6-15)10-3-2-9(12)8-11(10)14(16)17/h2-3,8,15H,4-7H2,1H3
InChIKeyQHRDGYCDEYCJDH-UHFFFAOYSA-N
MW319.15 g/mol
LogP1.80
Rot. Bonds7

About 2-[4-bromo-N-(2-methoxyethyl)-2-nitroanilino]ethanol

2-[4-bromo-N-(2-methoxyethyl)-2-nitroanilino]ethanol (PubChem CID 115672573) has the molecular formula C11H15BrN2O4 and a molecular weight of 319.15 g/mol. Its IUPAC name is 2-[4-bromo-N-(2-methoxyethyl)-2-nitroanilino]ethanol.

Molecular Properties

Compound Name2-[4-bromo-N-(2-methoxyethyl)-2-nitroanilino]ethanol
PubChem CID115672573
Molecular FormulaC11H15BrN2O4
Molecular Weight319.15 g/mol
Exact Mass318.02
IUPAC Name2-[4-bromo-N-(2-methoxyethyl)-2-nitroanilino]ethanol
SMILESCOCCN(CCO)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15BrN2O4/c1-18-7-5-13(4-6-15)10-3-2-9(12)8-11(10)14(16)17/h2-3,8,15H,4-7H2,1H3
InChIKeyQHRDGYCDEYCJDH-UHFFFAOYSA-N
XLogP1.80
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 51.80
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

4-bromo-N,N-bis(2-methoxyethyl)-2-nitroaniline
CID 60647488
2-(4-bromo-N-butyl-2-nitroanilino)ethanol
CID 61448290
4-bromo-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline
CID 82959767
2-[2-(aminomethyl)-4-bromo-N-(2-methoxyethyl)anilino]ethanol
CID 114889791
2-[2-chloro-N-(2-methoxyethyl)-4-nitroanilino]ethanol
CID 115672534
2-(5-bromo-N-ethyl-2-nitroanilino)ethanol
CID 65343582
4-(bromomethyl)-N-ethyl-N-(2-methoxyethyl)-2-nitroaniline
CID 107081496
2-(2,4-dinitro-N-propylanilino)ethanol
CID 61425574
2-(4-bromo-N-cyclobutyl-2-nitroanilino)ethanol
CID 102675210
2-[5-bromo-N-(2-methoxyethyl)-2-(methylaminomethyl)anilino]ethanol
CID 113467895
4-bromo-N-(2-methoxypropyl)-N-(2-methylpropyl)-2-nitroaniline
CID 135171949
ethyl 2-(4-bromo-2-nitro-N-propylanilino)acetate
CID 62006269

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-N-(2-methoxyethyl)-2-nitroanilino]ethanol?
The IUPAC name of 2-[4-bromo-N-(2-methoxyethyl)-2-nitroanilino]ethanol (CID 115672573) is 2-[4-bromo-N-(2-methoxyethyl)-2-nitroanilino]ethanol.
What is the SMILES notation for 2-[4-bromo-N-(2-methoxyethyl)-2-nitroanilino]ethanol?
The canonical SMILES for 2-[4-bromo-N-(2-methoxyethyl)-2-nitroanilino]ethanol is COCCN(CCO)c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-bromo-N-(2-methoxyethyl)-2-nitroanilino]ethanol?
The InChIKey is QHRDGYCDEYCJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O4/c1-18-7-5-13(4-6-15)10-3-2-9(12)8-11(10)14(16)17/h2-3,8,15H,4-7H2,1H3.
What are the key properties of 2-[4-bromo-N-(2-methoxyethyl)-2-nitroanilino]ethanol?
2-[4-bromo-N-(2-methoxyethyl)-2-nitroanilino]ethanol has a molecular weight of 319.15 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-N-(2-methoxyethyl)-2-nitroanilino]ethanol is sourced from PubChem (CID 115672573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).