2-[(2-bromo-4-nitrophenyl)methyl]-2-ethylhexanoic acid

C15H20BrNO4 — CID 63402566

IUPAC2-[(2-bromo-4-nitrophenyl)methyl]-2-ethylhexanoic acid
SMILESCCCCC(CC)(Cc1ccc([N+](=O)[O-])cc1Br)C(=O)O
InChIInChI=1S/C15H20BrNO4/c1-3-5-8-15(4-2,14(18)19)10-11-6-7-12(17(20)21)9-13(11)16/h6-7,9H,3-5,8,10H2,1-2H3,(H,18,19)
InChIKeyIJPIGHTWQNBUQR-UHFFFAOYSA-N
MW358.23 g/mol
LogP4.57
Rot. Bonds8

About 2-[(2-bromo-4-nitrophenyl)methyl]-2-ethylhexanoic acid

2-[(2-bromo-4-nitrophenyl)methyl]-2-ethylhexanoic acid (PubChem CID 63402566) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is 2-[(2-bromo-4-nitrophenyl)methyl]-2-ethylhexanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-4-nitrophenyl)methyl]-2-ethylhexanoic acid
PubChem CID63402566
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name2-[(2-bromo-4-nitrophenyl)methyl]-2-ethylhexanoic acid
SMILESCCCCC(CC)(Cc1ccc([N+](=O)[O-])cc1Br)C(=O)O
InChIInChI=1S/C15H20BrNO4/c1-3-5-8-15(4-2,14(18)19)10-11-6-7-12(17(20)21)9-13(11)16/h6-7,9H,3-5,8,10H2,1-2H3,(H,18,19)
InChIKeyIJPIGHTWQNBUQR-UHFFFAOYSA-N
XLogP4.57
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-[(4-chloro-2-nitrophenyl)methyl]-2-ethylhexanoic acid
CID 63402651
2-[(2-bromo-4-nitrophenyl)methyl]pentanoic acid
CID 61130078
ethyl 2-bromo-3-(2-bromo-4-nitrophenyl)propanoate
CID 83197630
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
N-[(2-bromo-4-nitrophenyl)methyl]propan-1-amine
CID 60790578
1-(2-bromo-4-nitrophenyl)-2-methylpentan-3-one
CID 63548800
3-[(2-bromo-4-nitrophenyl)methyl-methylamino]propanoic acid
CID 60986663
dimethyl 2-[(2-bromo-4-nitrophenyl)methyl]propanedioate
CID 103972427
2-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]-2-ethylbutanoic acid
CID 120533367
2-[(2-chloro-4-nitroanilino)methyl]-2-ethylbutanoic acid
CID 115430067
2-amino-2-(2,4-dinitrophenyl)hexanoic acid
CID 19786233
2-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]-3-methoxy-2-methylpropanoic acid
CID 120531771

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-nitrophenyl)methyl]-2-ethylhexanoic acid?
The IUPAC name of 2-[(2-bromo-4-nitrophenyl)methyl]-2-ethylhexanoic acid (CID 63402566) is 2-[(2-bromo-4-nitrophenyl)methyl]-2-ethylhexanoic acid.
What is the SMILES notation for 2-[(2-bromo-4-nitrophenyl)methyl]-2-ethylhexanoic acid?
The canonical SMILES for 2-[(2-bromo-4-nitrophenyl)methyl]-2-ethylhexanoic acid is CCCCC(CC)(Cc1ccc([N+](=O)[O-])cc1Br)C(=O)O.
What is the InChIKey of 2-[(2-bromo-4-nitrophenyl)methyl]-2-ethylhexanoic acid?
The InChIKey is IJPIGHTWQNBUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-3-5-8-15(4-2,14(18)19)10-11-6-7-12(17(20)21)9-13(11)16/h6-7,9H,3-5,8,10H2,1-2H3,(H,18,19).
What are the key properties of 2-[(2-bromo-4-nitrophenyl)methyl]-2-ethylhexanoic acid?
2-[(2-bromo-4-nitrophenyl)methyl]-2-ethylhexanoic acid has a molecular weight of 358.23 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-nitrophenyl)methyl]-2-ethylhexanoic acid is sourced from PubChem (CID 63402566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).