2-[5-(bromomethyl)-3-chloro-2-nitrophenyl]acetic acid

C9H7BrClNO4 — CID 171020990

IUPAC2-[5-(bromomethyl)-3-chloro-2-nitrophenyl]acetic acid
SMILESO=C(O)Cc1cc(CBr)cc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H7BrClNO4/c10-4-5-1-6(3-8(13)14)9(12(15)16)7(11)2-5/h1-2H,3-4H2,(H,13,14)
InChIKeyUKQACSGDXOIPBN-UHFFFAOYSA-N
MW308.52 g/mol
LogP2.77
Rot. Bonds4

About 2-[5-(bromomethyl)-3-chloro-2-nitrophenyl]acetic acid

2-[5-(bromomethyl)-3-chloro-2-nitrophenyl]acetic acid (PubChem CID 171020990) has the molecular formula C9H7BrClNO4 and a molecular weight of 308.52 g/mol. Its IUPAC name is 2-[5-(bromomethyl)-3-chloro-2-nitrophenyl]acetic acid.

Molecular Properties

Compound Name2-[5-(bromomethyl)-3-chloro-2-nitrophenyl]acetic acid
PubChem CID171020990
Molecular FormulaC9H7BrClNO4
Molecular Weight308.52 g/mol
Exact Mass306.92
IUPAC Name2-[5-(bromomethyl)-3-chloro-2-nitrophenyl]acetic acid
SMILESO=C(O)Cc1cc(CBr)cc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H7BrClNO4/c10-4-5-1-6(3-8(13)14)9(12(15)16)7(11)2-5/h1-2H,3-4H2,(H,13,14)
InChIKeyUKQACSGDXOIPBN-UHFFFAOYSA-N
XLogP2.77
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.52
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(5-bromo-3-chloro-2-nitrophenyl)acetic acid
CID 131537690
2-[5-(bromomethyl)-3-chloro-2-fluorophenyl]acetic acid
CID 171019054
methyl 2-(3,5-dichloro-2-nitrophenyl)acetate
CID 134890332
2-(5-chloro-4-methoxy-2-nitrophenyl)acetic acid
CID 171003063
2-(4-chloro-2-methyl-3-nitrophenyl)acetic acid
CID 118833851
2-[5-(bromomethyl)-4-methoxy-2-nitrophenyl]acetic acid
CID 171011245
2-[5-chloro-3-(difluoromethoxy)-2-nitrophenyl]acetic acid
CID 171007645
2-[5-(bromomethyl)-2,4-dichlorophenyl]acetic acid
CID 171020640
2-(3-bromo-5-methoxy-2-nitrophenyl)acetic acid
CID 171008028
2-(6-chloro-3-methyl-2-nitrophenyl)acetic acid
CID 131618549
2-[2-(bromomethyl)-5-fluoro-3-nitrophenyl]acetic acid
CID 171011427
1,5-dichloro-2,3,4-trinitrobenzene
CID 172863590

Frequently Asked Questions

What is the IUPAC name of 2-[5-(bromomethyl)-3-chloro-2-nitrophenyl]acetic acid?
The IUPAC name of 2-[5-(bromomethyl)-3-chloro-2-nitrophenyl]acetic acid (CID 171020990) is 2-[5-(bromomethyl)-3-chloro-2-nitrophenyl]acetic acid.
What is the SMILES notation for 2-[5-(bromomethyl)-3-chloro-2-nitrophenyl]acetic acid?
The canonical SMILES for 2-[5-(bromomethyl)-3-chloro-2-nitrophenyl]acetic acid is O=C(O)Cc1cc(CBr)cc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 2-[5-(bromomethyl)-3-chloro-2-nitrophenyl]acetic acid?
The InChIKey is UKQACSGDXOIPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClNO4/c10-4-5-1-6(3-8(13)14)9(12(15)16)7(11)2-5/h1-2H,3-4H2,(H,13,14).
What are the key properties of 2-[5-(bromomethyl)-3-chloro-2-nitrophenyl]acetic acid?
2-[5-(bromomethyl)-3-chloro-2-nitrophenyl]acetic acid has a molecular weight of 308.52 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(bromomethyl)-3-chloro-2-nitrophenyl]acetic acid is sourced from PubChem (CID 171020990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).