2-bromo-5-methylaniline;2-(2-bromo-5-methylphenyl)-1-(oxolan-3-yl)ethanone;oxolane-3-carboxylic acid

C25H31Br2NO5 — CID 162166285

IUPAC2-bromo-5-methylaniline;2-(2-bromo-5-methylphenyl)-1-(oxolan-3-yl)ethanone;oxolane-3-carboxylic acid
SMILESCc1ccc(Br)c(CC(=O)C2CCOC2)c1.Cc1ccc(Br)c(N)c1.O=C(O)C1CCOC1
InChIInChI=1S/C13H15BrO2.C7H8BrN.C5H8O3/c1-9-2-3-12(14)11(6-9)7-13(15)10-4-5-16-8-10;1-5-2-3-6(8)7(9)4-5;6-5(7)4-1-2-8-3-4/h2-3,6,10H,4-5,7-8H2,1H3;2-4H,9H2,1H3;4H,1-3H2,(H,6,7)
InChIKeyZNEDCTYDCKXWJJ-UHFFFAOYSA-N
MW585.33 g/mol
LogP5.35
Rot. Bonds4

About 2-bromo-5-methylaniline;2-(2-bromo-5-methylphenyl)-1-(oxolan-3-yl)ethanone;oxolane-3-carboxylic acid

2-bromo-5-methylaniline;2-(2-bromo-5-methylphenyl)-1-(oxolan-3-yl)ethanone;oxolane-3-carboxylic acid (PubChem CID 162166285) has the molecular formula C25H31Br2NO5 and a molecular weight of 585.33 g/mol. Its IUPAC name is 2-bromo-5-methylaniline;2-(2-bromo-5-methylphenyl)-1-(oxolan-3-yl)ethanone;oxolane-3-carboxylic acid.

Molecular Properties

Compound Name2-bromo-5-methylaniline;2-(2-bromo-5-methylphenyl)-1-(oxolan-3-yl)ethanone;oxolane-3-carboxylic acid
PubChem CID162166285
Molecular FormulaC25H31Br2NO5
Molecular Weight585.33 g/mol
Exact Mass583.06
IUPAC Name2-bromo-5-methylaniline;2-(2-bromo-5-methylphenyl)-1-(oxolan-3-yl)ethanone;oxolane-3-carboxylic acid
SMILESCc1ccc(Br)c(CC(=O)C2CCOC2)c1.Cc1ccc(Br)c(N)c1.O=C(O)C1CCOC1
InChIInChI=1S/C13H15BrO2.C7H8BrN.C5H8O3/c1-9-2-3-12(14)11(6-9)7-13(15)10-4-5-16-8-10;1-5-2-3-6(8)7(9)4-5;6-5(7)4-1-2-8-3-4/h2-3,6,10H,4-5,7-8H2,1H3;2-4H,9H2,1H3;4H,1-3H2,(H,6,7)
InChIKeyZNEDCTYDCKXWJJ-UHFFFAOYSA-N
XLogP5.35
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.33
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methylaniline;2-(2-bromo-5-methylphenyl)-1-(oxolan-3-yl)ethanone;oxolane-3-carboxylic acid?
The IUPAC name of 2-bromo-5-methylaniline;2-(2-bromo-5-methylphenyl)-1-(oxolan-3-yl)ethanone;oxolane-3-carboxylic acid (CID 162166285) is 2-bromo-5-methylaniline;2-(2-bromo-5-methylphenyl)-1-(oxolan-3-yl)ethanone;oxolane-3-carboxylic acid.
What is the SMILES notation for 2-bromo-5-methylaniline;2-(2-bromo-5-methylphenyl)-1-(oxolan-3-yl)ethanone;oxolane-3-carboxylic acid?
The canonical SMILES for 2-bromo-5-methylaniline;2-(2-bromo-5-methylphenyl)-1-(oxolan-3-yl)ethanone;oxolane-3-carboxylic acid is Cc1ccc(Br)c(CC(=O)C2CCOC2)c1.Cc1ccc(Br)c(N)c1.O=C(O)C1CCOC1.
What is the InChIKey of 2-bromo-5-methylaniline;2-(2-bromo-5-methylphenyl)-1-(oxolan-3-yl)ethanone;oxolane-3-carboxylic acid?
The InChIKey is ZNEDCTYDCKXWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO2.C7H8BrN.C5H8O3/c1-9-2-3-12(14)11(6-9)7-13(15)10-4-5-16-8-10;1-5-2-3-6(8)7(9)4-5;6-5(7)4-1-2-8-3-4/h2-3,6,10H,4-5,7-8H2,1H3;2-4H,9H2,1H3;4H,1-3H2,(H,6,7).
What are the key properties of 2-bromo-5-methylaniline;2-(2-bromo-5-methylphenyl)-1-(oxolan-3-yl)ethanone;oxolane-3-carboxylic acid?
2-bromo-5-methylaniline;2-(2-bromo-5-methylphenyl)-1-(oxolan-3-yl)ethanone;oxolane-3-carboxylic acid has a molecular weight of 585.33 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methylaniline;2-(2-bromo-5-methylphenyl)-1-(oxolan-3-yl)ethanone;oxolane-3-carboxylic acid is sourced from PubChem (CID 162166285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).