2-chloro-3-(2,6-dibromo-4-nitrophenoxy)propanoic acid

C9H6Br2ClNO5 — CID 113398047

IUPAC2-chloro-3-(2,6-dibromo-4-nitrophenoxy)propanoic acid
SMILESO=C(O)C(Cl)COc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C9H6Br2ClNO5/c10-5-1-4(13(16)17)2-6(11)8(5)18-3-7(12)9(14)15/h1-2,7H,3H2,(H,14,15)
InChIKeyOHXAWCIWMBLWBC-UHFFFAOYSA-N
MW403.41 g/mol
LogP3.19
Rot. Bonds5

About 2-chloro-3-(2,6-dibromo-4-nitrophenoxy)propanoic acid

2-chloro-3-(2,6-dibromo-4-nitrophenoxy)propanoic acid (PubChem CID 113398047) has the molecular formula C9H6Br2ClNO5 and a molecular weight of 403.41 g/mol. Its IUPAC name is 2-chloro-3-(2,6-dibromo-4-nitrophenoxy)propanoic acid.

Molecular Properties

Compound Name2-chloro-3-(2,6-dibromo-4-nitrophenoxy)propanoic acid
PubChem CID113398047
Molecular FormulaC9H6Br2ClNO5
Molecular Weight403.41 g/mol
Exact Mass400.83
IUPAC Name2-chloro-3-(2,6-dibromo-4-nitrophenoxy)propanoic acid
SMILESO=C(O)C(Cl)COc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C9H6Br2ClNO5/c10-5-1-4(13(16)17)2-6(11)8(5)18-3-7(12)9(14)15/h1-2,7H,3H2,(H,14,15)
InChIKeyOHXAWCIWMBLWBC-UHFFFAOYSA-N
XLogP3.19
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

2-amino-4-(2,6-dibromo-4-nitrophenoxy)butanoic acid
CID 63033176
1,3-dibromo-2-(2,2-diethoxyethoxy)-5-nitrobenzene
CID 63629439
(E)-4-(2,6-dibromo-4-nitrophenoxy)but-2-enoic acid
CID 55065186
2-(2,6-dibromo-4-nitrophenoxy)acetaldehyde
CID 62032902
1-cyclopropyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone
CID 63906260
2-(2,6-dibromo-4-nitrophenoxy)acetonitrile
CID 53211610
2-amino-4-(2,6-dibromo-4-nitrophenoxy)-2-methylbutanoic acid
CID 62097654
4-(2,6-dibromo-4-nitrophenoxy)butanehydrazide
CID 55212631
1-cyclopentyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone
CID 104751996
3-(2,6-dibromo-4-nitrophenoxy)-2-(ethylamino)-2-methylpropanamide
CID 62100197
methyl 2-(2-bromo-6-chloro-4-nitrophenoxy)acetate
CID 91674415
2-bromo-1-(3-bromo-2-methoxy-5-nitrophenyl)ethanone
CID 171008067

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(2,6-dibromo-4-nitrophenoxy)propanoic acid?
The IUPAC name of 2-chloro-3-(2,6-dibromo-4-nitrophenoxy)propanoic acid (CID 113398047) is 2-chloro-3-(2,6-dibromo-4-nitrophenoxy)propanoic acid.
What is the SMILES notation for 2-chloro-3-(2,6-dibromo-4-nitrophenoxy)propanoic acid?
The canonical SMILES for 2-chloro-3-(2,6-dibromo-4-nitrophenoxy)propanoic acid is O=C(O)C(Cl)COc1c(Br)cc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-chloro-3-(2,6-dibromo-4-nitrophenoxy)propanoic acid?
The InChIKey is OHXAWCIWMBLWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2ClNO5/c10-5-1-4(13(16)17)2-6(11)8(5)18-3-7(12)9(14)15/h1-2,7H,3H2,(H,14,15).
What are the key properties of 2-chloro-3-(2,6-dibromo-4-nitrophenoxy)propanoic acid?
2-chloro-3-(2,6-dibromo-4-nitrophenoxy)propanoic acid has a molecular weight of 403.41 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(2,6-dibromo-4-nitrophenoxy)propanoic acid is sourced from PubChem (CID 113398047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).