2-(4-methyl-3-nitrophenyl)acetic acid

C9H9NO4 — CID 18186407

IUPAC2-(4-methyl-3-nitrophenyl)acetic acid
SMILESCc1ccc(CC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO4/c1-6-2-3-7(5-9(11)12)4-8(6)10(13)14/h2-4H,5H2,1H3,(H,11,12)
InChIKeyWZNKBDUWSKJHEG-UHFFFAOYSA-N
MW195.17 g/mol
LogP1.53
Rot. Bonds3

About 2-(4-methyl-3-nitrophenyl)acetic acid

2-(4-methyl-3-nitrophenyl)acetic acid (PubChem CID 18186407) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is 2-(4-methyl-3-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-(4-methyl-3-nitrophenyl)acetic acid
PubChem CID18186407
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name2-(4-methyl-3-nitrophenyl)acetic acid
SMILESCc1ccc(CC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO4/c1-6-2-3-7(5-9(11)12)4-8(6)10(13)14/h2-4H,5H2,1H3,(H,11,12)
InChIKeyWZNKBDUWSKJHEG-UHFFFAOYSA-N
XLogP1.53
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 51.53
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-3-nitrophenyl)acetic acid?
The IUPAC name of 2-(4-methyl-3-nitrophenyl)acetic acid (CID 18186407) is 2-(4-methyl-3-nitrophenyl)acetic acid.
What is the SMILES notation for 2-(4-methyl-3-nitrophenyl)acetic acid?
The canonical SMILES for 2-(4-methyl-3-nitrophenyl)acetic acid is Cc1ccc(CC(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-methyl-3-nitrophenyl)acetic acid?
The InChIKey is WZNKBDUWSKJHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c1-6-2-3-7(5-9(11)12)4-8(6)10(13)14/h2-4H,5H2,1H3,(H,11,12).
What are the key properties of 2-(4-methyl-3-nitrophenyl)acetic acid?
2-(4-methyl-3-nitrophenyl)acetic acid has a molecular weight of 195.17 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-3-nitrophenyl)acetic acid is sourced from PubChem (CID 18186407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).