2-(5-bromo-3-chloro-2-nitrophenyl)acetic acid

C8H5BrClNO4 — CID 131537690

IUPAC2-(5-bromo-3-chloro-2-nitrophenyl)acetic acid
SMILESO=C(O)Cc1cc(Br)cc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C8H5BrClNO4/c9-5-1-4(2-7(12)13)8(11(14)15)6(10)3-5/h1,3H,2H2,(H,12,13)
InChIKeyRNUNQFZZYPVQAN-UHFFFAOYSA-N
MW294.49 g/mol
LogP2.64
Rot. Bonds3

About 2-(5-bromo-3-chloro-2-nitrophenyl)acetic acid

2-(5-bromo-3-chloro-2-nitrophenyl)acetic acid (PubChem CID 131537690) has the molecular formula C8H5BrClNO4 and a molecular weight of 294.49 g/mol. Its IUPAC name is 2-(5-bromo-3-chloro-2-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-(5-bromo-3-chloro-2-nitrophenyl)acetic acid
PubChem CID131537690
Molecular FormulaC8H5BrClNO4
Molecular Weight294.49 g/mol
Exact Mass292.91
IUPAC Name2-(5-bromo-3-chloro-2-nitrophenyl)acetic acid
SMILESO=C(O)Cc1cc(Br)cc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C8H5BrClNO4/c9-5-1-4(2-7(12)13)8(11(14)15)6(10)3-5/h1,3H,2H2,(H,12,13)
InChIKeyRNUNQFZZYPVQAN-UHFFFAOYSA-N
XLogP2.64
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.49
LogP ≤ 52.64
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-[5-(bromomethyl)-3-chloro-2-nitrophenyl]acetic acid
CID 171020990
2-(5-bromo-3-chloro-2-fluorophenyl)acetic acid
CID 83402830
2-(5-bromo-2-methyl-3-nitrophenyl)acetic acid
CID 53482079
2-(5-bromo-2-fluoro-3-nitrophenyl)acetic acid
CID 131613589
2-(3-bromo-5-methoxy-2-nitrophenyl)acetic acid
CID 171008028
methyl 2-(3,5-dichloro-2-nitrophenyl)acetate
CID 134890332
2-(4-chloro-2-methyl-3-nitrophenyl)acetic acid
CID 118833851
2-[5-chloro-3-(difluoromethoxy)-2-nitrophenyl]acetic acid
CID 171007645
2-(6-chloro-3-methyl-2-nitrophenyl)acetic acid
CID 131618549
1,5-dichloro-2,3,4-trinitrobenzene
CID 172863590
3-chloro-5-methyl-2-nitrobenzoic acid
CID 130775428
3-(5-bromo-3-chloro-2-methylphenyl)propanoic acid
CID 84714681

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-chloro-2-nitrophenyl)acetic acid?
The IUPAC name of 2-(5-bromo-3-chloro-2-nitrophenyl)acetic acid (CID 131537690) is 2-(5-bromo-3-chloro-2-nitrophenyl)acetic acid.
What is the SMILES notation for 2-(5-bromo-3-chloro-2-nitrophenyl)acetic acid?
The canonical SMILES for 2-(5-bromo-3-chloro-2-nitrophenyl)acetic acid is O=C(O)Cc1cc(Br)cc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 2-(5-bromo-3-chloro-2-nitrophenyl)acetic acid?
The InChIKey is RNUNQFZZYPVQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClNO4/c9-5-1-4(2-7(12)13)8(11(14)15)6(10)3-5/h1,3H,2H2,(H,12,13).
What are the key properties of 2-(5-bromo-3-chloro-2-nitrophenyl)acetic acid?
2-(5-bromo-3-chloro-2-nitrophenyl)acetic acid has a molecular weight of 294.49 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-chloro-2-nitrophenyl)acetic acid is sourced from PubChem (CID 131537690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).