2-[5-(bromomethyl)-4-methyl-2-nitrophenyl]acetic acid

C10H10BrNO4 — CID 171012046

IUPAC2-[5-(bromomethyl)-4-methyl-2-nitrophenyl]acetic acid
SMILESCc1cc([N+](=O)[O-])c(CC(=O)O)cc1CBr
InChIInChI=1S/C10H10BrNO4/c1-6-2-9(12(15)16)7(4-10(13)14)3-8(6)5-11/h2-3H,4-5H2,1H3,(H,13,14)
InChIKeyBEOPFKWSNYQHLO-UHFFFAOYSA-N
MW288.10 g/mol
LogP2.43
Rot. Bonds4

About 2-[5-(bromomethyl)-4-methyl-2-nitrophenyl]acetic acid

2-[5-(bromomethyl)-4-methyl-2-nitrophenyl]acetic acid (PubChem CID 171012046) has the molecular formula C10H10BrNO4 and a molecular weight of 288.10 g/mol. Its IUPAC name is 2-[5-(bromomethyl)-4-methyl-2-nitrophenyl]acetic acid.

Molecular Properties

Compound Name2-[5-(bromomethyl)-4-methyl-2-nitrophenyl]acetic acid
PubChem CID171012046
Molecular FormulaC10H10BrNO4
Molecular Weight288.10 g/mol
Exact Mass286.98
IUPAC Name2-[5-(bromomethyl)-4-methyl-2-nitrophenyl]acetic acid
SMILESCc1cc([N+](=O)[O-])c(CC(=O)O)cc1CBr
InChIInChI=1S/C10H10BrNO4/c1-6-2-9(12(15)16)7(4-10(13)14)3-8(6)5-11/h2-3H,4-5H2,1H3,(H,13,14)
InChIKeyBEOPFKWSNYQHLO-UHFFFAOYSA-N
XLogP2.43
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.10
LogP ≤ 52.43
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

5-(bromomethyl)-4-methyl-2-nitrobenzoic acid
CID 171012186
2-[5-(bromomethyl)-4-methoxy-2-nitrophenyl]acetic acid
CID 171011245
1-(bromomethyl)-2,4-dimethyl-5-nitrobenzene
CID 131011181
1,5-bis(bromomethyl)-2,4-dinitrobenzene
CID 3532624
2-[2-(bromomethyl)-5-fluoro-4-nitrophenyl]acetic acid
CID 171010475
1-(5-bromo-4-methyl-2-nitrophenyl)propan-2-one
CID 161312835
2-[2-(bromomethyl)-4,5-dimethylphenyl]acetic acid
CID 171024502
2-(5-bromo-2-methyl-3-nitrophenyl)acetic acid
CID 53482079
5-(bromomethyl)-2-methoxy-4-nitrobenzoic acid
CID 171011243
ethyl 2-[4-(bromomethyl)-5-chloro-2-nitrophenyl]acetate
CID 171013470
methyl 2-[2-(bromomethyl)-4-methyl-5-nitrophenyl]acetate
CID 171019819
2-[2-(bromomethyl)-5-fluoro-3-nitrophenyl]acetic acid
CID 171011427

Frequently Asked Questions

What is the IUPAC name of 2-[5-(bromomethyl)-4-methyl-2-nitrophenyl]acetic acid?
The IUPAC name of 2-[5-(bromomethyl)-4-methyl-2-nitrophenyl]acetic acid (CID 171012046) is 2-[5-(bromomethyl)-4-methyl-2-nitrophenyl]acetic acid.
What is the SMILES notation for 2-[5-(bromomethyl)-4-methyl-2-nitrophenyl]acetic acid?
The canonical SMILES for 2-[5-(bromomethyl)-4-methyl-2-nitrophenyl]acetic acid is Cc1cc([N+](=O)[O-])c(CC(=O)O)cc1CBr.
What is the InChIKey of 2-[5-(bromomethyl)-4-methyl-2-nitrophenyl]acetic acid?
The InChIKey is BEOPFKWSNYQHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO4/c1-6-2-9(12(15)16)7(4-10(13)14)3-8(6)5-11/h2-3H,4-5H2,1H3,(H,13,14).
What are the key properties of 2-[5-(bromomethyl)-4-methyl-2-nitrophenyl]acetic acid?
2-[5-(bromomethyl)-4-methyl-2-nitrophenyl]acetic acid has a molecular weight of 288.10 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(bromomethyl)-4-methyl-2-nitrophenyl]acetic acid is sourced from PubChem (CID 171012046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).