3-acetyloxy-2-methyl-4-nitrobenzoic acid

C10H9NO6 — CID 151219884

IUPAC3-acetyloxy-2-methyl-4-nitrobenzoic acid
SMILESCC(=O)Oc1c([N+](=O)[O-])ccc(C(=O)O)c1C
InChIInChI=1S/C10H9NO6/c1-5-7(10(13)14)3-4-8(11(15)16)9(5)17-6(2)12/h3-4H,1-2H3,(H,13,14)
InChIKeyNMAZLTUCUIPPCU-UHFFFAOYSA-N
MW239.18 g/mol
LogP1.53
Rot. Bonds3

About 3-acetyloxy-2-methyl-4-nitrobenzoic acid

3-acetyloxy-2-methyl-4-nitrobenzoic acid (PubChem CID 151219884) has the molecular formula C10H9NO6 and a molecular weight of 239.18 g/mol. Its IUPAC name is 3-acetyloxy-2-methyl-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-acetyloxy-2-methyl-4-nitrobenzoic acid
PubChem CID151219884
Molecular FormulaC10H9NO6
Molecular Weight239.18 g/mol
Exact Mass239.04
IUPAC Name3-acetyloxy-2-methyl-4-nitrobenzoic acid
SMILESCC(=O)Oc1c([N+](=O)[O-])ccc(C(=O)O)c1C
InChIInChI=1S/C10H9NO6/c1-5-7(10(13)14)3-4-8(11(15)16)9(5)17-6(2)12/h3-4H,1-2H3,(H,13,14)
InChIKeyNMAZLTUCUIPPCU-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'}

Analyze 3-acetyloxy-2-methyl-4-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-acetyloxy-5-methyl-3-nitrobenzoic acid
CID 50883043
(2,3,6-trimethyl-4-nitrophenyl) acetate
CID 87545225
2-fluoro-3-methyl-4-nitrobenzoic acid
CID 122405032
hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid
CID 175407877
[2-methyl-4,6-bis[oxido(oxo)(15N)(15N)azaniumyl]phenyl] acetate
CID 10421833
3-hydroxy-2-methoxy-4-nitrobenzoic acid
CID 58316178
4-methoxycarbonyl-2-methyl-3-nitrobenzoic acid
CID 67856301
2-methoxy-3,4-dimethyl-5-nitrobenzoic acid
CID 50883106
1-(2,3-dimethoxy-4-nitrophenyl)ethanone
CID 142498394
3,4-difluoro-2-methyl-5-nitrobenzoic acid
CID 143382870
2-acetyloxy-5-nitrobenzoic acid
CID 5211294
2-acetyloxy-5-[(4-acetyloxy-3-carboxy-5-methylphenyl)-(4-nitrophenyl)methyl]-3-methylbenzoic acid
CID 70531614

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-2-methyl-4-nitrobenzoic acid?
The IUPAC name of 3-acetyloxy-2-methyl-4-nitrobenzoic acid (CID 151219884) is 3-acetyloxy-2-methyl-4-nitrobenzoic acid.
What is the SMILES notation for 3-acetyloxy-2-methyl-4-nitrobenzoic acid?
The canonical SMILES for 3-acetyloxy-2-methyl-4-nitrobenzoic acid is CC(=O)Oc1c([N+](=O)[O-])ccc(C(=O)O)c1C.
What is the InChIKey of 3-acetyloxy-2-methyl-4-nitrobenzoic acid?
The InChIKey is NMAZLTUCUIPPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO6/c1-5-7(10(13)14)3-4-8(11(15)16)9(5)17-6(2)12/h3-4H,1-2H3,(H,13,14).
What are the key properties of 3-acetyloxy-2-methyl-4-nitrobenzoic acid?
3-acetyloxy-2-methyl-4-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 3-acetyloxy-2-methyl-4-nitrobenzoic acid is sourced from PubChem (CID 151219884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).