6-(2-bromo-6-nitrophenoxy)-2,2-dimethylhexanoic acid

C14H18BrNO5 — CID 106714386

IUPAC6-(2-bromo-6-nitrophenoxy)-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCOc1c(Br)cccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H18BrNO5/c1-14(2,13(17)18)8-3-4-9-21-12-10(15)6-5-7-11(12)16(19)20/h5-7H,3-4,8-9H2,1-2H3,(H,17,18)
InChIKeyHDZBLQNJEIIEEF-UHFFFAOYSA-N
MW360.20 g/mol
LogP4.02
Rot. Bonds8

About 6-(2-bromo-6-nitrophenoxy)-2,2-dimethylhexanoic acid

6-(2-bromo-6-nitrophenoxy)-2,2-dimethylhexanoic acid (PubChem CID 106714386) has the molecular formula C14H18BrNO5 and a molecular weight of 360.20 g/mol. Its IUPAC name is 6-(2-bromo-6-nitrophenoxy)-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-(2-bromo-6-nitrophenoxy)-2,2-dimethylhexanoic acid
PubChem CID106714386
Molecular FormulaC14H18BrNO5
Molecular Weight360.20 g/mol
Exact Mass359.04
IUPAC Name6-(2-bromo-6-nitrophenoxy)-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCOc1c(Br)cccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H18BrNO5/c1-14(2,13(17)18)8-3-4-9-21-12-10(15)6-5-7-11(12)16(19)20/h5-7H,3-4,8-9H2,1-2H3,(H,17,18)
InChIKeyHDZBLQNJEIIEEF-UHFFFAOYSA-N
XLogP4.02
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-(2-bromo-6-nitrophenoxy)pentan-1-ol
CID 81499592
tert-butyl 3-(2-bromo-6-nitrophenoxy)propanoate
CID 116659250
9-(2-bromo-6-nitrophenoxy)nonane-1-thiol
CID 105344500
6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanoic acid
CID 106714283
1-bromo-2-(2-chloroethoxy)-3-nitrobenzene
CID 81499939
3-(2-bromo-6-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 77267687
5-(2-bromo-6-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile
CID 81496203
2,2-dimethyl-6-(4-nitrophenoxy)hexanoic acid
CID 106714337
1-bromo-2-but-3-ynoxy-3-nitrobenzene
CID 81499971
2-amino-4-(2-bromo-6-nitrophenoxy)butanamide
CID 81499980
3-(2-bromo-6-nitrophenoxy)propanenitrile
CID 81499740
3-(2-bromo-6-nitrophenoxy)-4-methylbenzoic acid
CID 105405887

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromo-6-nitrophenoxy)-2,2-dimethylhexanoic acid?
The IUPAC name of 6-(2-bromo-6-nitrophenoxy)-2,2-dimethylhexanoic acid (CID 106714386) is 6-(2-bromo-6-nitrophenoxy)-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-(2-bromo-6-nitrophenoxy)-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-(2-bromo-6-nitrophenoxy)-2,2-dimethylhexanoic acid is CC(C)(CCCCOc1c(Br)cccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 6-(2-bromo-6-nitrophenoxy)-2,2-dimethylhexanoic acid?
The InChIKey is HDZBLQNJEIIEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO5/c1-14(2,13(17)18)8-3-4-9-21-12-10(15)6-5-7-11(12)16(19)20/h5-7H,3-4,8-9H2,1-2H3,(H,17,18).
What are the key properties of 6-(2-bromo-6-nitrophenoxy)-2,2-dimethylhexanoic acid?
6-(2-bromo-6-nitrophenoxy)-2,2-dimethylhexanoic acid has a molecular weight of 360.20 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromo-6-nitrophenoxy)-2,2-dimethylhexanoic acid is sourced from PubChem (CID 106714386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).