2-acetyloxy-5-methyl-3-nitrobenzoic acid

C10H9NO6 — CID 50883043

IUPAC2-acetyloxy-5-methyl-3-nitrobenzoic acid
SMILESCC(=O)Oc1c(C(=O)O)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9NO6/c1-5-3-7(10(13)14)9(17-6(2)12)8(4-5)11(15)16/h3-4H,1-2H3,(H,13,14)
InChIKeyUOSTYUREBUJKLZ-UHFFFAOYSA-N
MW239.18 g/mol
LogP1.53
Rot. Bonds3

About 2-acetyloxy-5-methyl-3-nitrobenzoic acid

2-acetyloxy-5-methyl-3-nitrobenzoic acid (PubChem CID 50883043) has the molecular formula C10H9NO6 and a molecular weight of 239.18 g/mol. Its IUPAC name is 2-acetyloxy-5-methyl-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-acetyloxy-5-methyl-3-nitrobenzoic acid
PubChem CID50883043
Molecular FormulaC10H9NO6
Molecular Weight239.18 g/mol
Exact Mass239.04
IUPAC Name2-acetyloxy-5-methyl-3-nitrobenzoic acid
SMILESCC(=O)Oc1c(C(=O)O)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9NO6/c1-5-3-7(10(13)14)9(17-6(2)12)8(4-5)11(15)16/h3-4H,1-2H3,(H,13,14)
InChIKeyUOSTYUREBUJKLZ-UHFFFAOYSA-N
XLogP1.53
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.18
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-acetyloxy-2-methyl-4-nitrobenzoic acid
CID 151219884
2-acetyloxy-3,5-dimethylbenzoic acid
CID 50883231
[2-methyl-4,6-bis[oxido(oxo)(15N)(15N)azaniumyl]phenyl] acetate
CID 10421833
1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanone
CID 96828054
(2,3,6-trimethyl-4-nitrophenyl) acetate
CID 87545225
2-methoxy-3,5-dinitrobenzoic acid
CID 606681
(2-acetyloxy-3,5-dinitrophenyl) acetate
CID 19389181
2-methoxy-3,4-dimethyl-5-nitrobenzoic acid
CID 50883106
5-chloro-2-methoxy-3-nitrobenzoic acid
CID 43449069
2-acetyloxy-5-[(4-acetyloxy-3-carboxy-5-methylphenyl)-(4-nitrophenyl)methyl]-3-methylbenzoic acid
CID 70531614
2,4-dimethyl-6-nitrobenzoic acid
CID 53416170
3,5-dimethyl-2-nitrobenzoic acid
CID 19863989

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-5-methyl-3-nitrobenzoic acid?
The IUPAC name of 2-acetyloxy-5-methyl-3-nitrobenzoic acid (CID 50883043) is 2-acetyloxy-5-methyl-3-nitrobenzoic acid.
What is the SMILES notation for 2-acetyloxy-5-methyl-3-nitrobenzoic acid?
The canonical SMILES for 2-acetyloxy-5-methyl-3-nitrobenzoic acid is CC(=O)Oc1c(C(=O)O)cc(C)cc1[N+](=O)[O-].
What is the InChIKey of 2-acetyloxy-5-methyl-3-nitrobenzoic acid?
The InChIKey is UOSTYUREBUJKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO6/c1-5-3-7(10(13)14)9(17-6(2)12)8(4-5)11(15)16/h3-4H,1-2H3,(H,13,14).
What are the key properties of 2-acetyloxy-5-methyl-3-nitrobenzoic acid?
2-acetyloxy-5-methyl-3-nitrobenzoic acid has a molecular weight of 239.18 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-5-methyl-3-nitrobenzoic acid is sourced from PubChem (CID 50883043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).