(4-carboxyoxy-2-methyl-3-nitrophenyl) acetate

C10H9NO7 — CID 91272680

IUPAC(4-carboxyoxy-2-methyl-3-nitrophenyl) acetate
SMILESCC(=O)Oc1ccc(OC(=O)O)c([N+](=O)[O-])c1C
InChIInChI=1S/C10H9NO7/c1-5-7(17-6(2)12)3-4-8(18-10(13)14)9(5)11(15)16/h3-4H,1-2H3,(H,13,14)
InChIKeyGKJXWYVKHUFCKQ-UHFFFAOYSA-N
MW255.18 g/mol
LogP1.89
Rot. Bonds3

About (4-carboxyoxy-2-methyl-3-nitrophenyl) acetate

(4-carboxyoxy-2-methyl-3-nitrophenyl) acetate (PubChem CID 91272680) has the molecular formula C10H9NO7 and a molecular weight of 255.18 g/mol. Its IUPAC name is (4-carboxyoxy-2-methyl-3-nitrophenyl) acetate.

Molecular Properties

Compound Name(4-carboxyoxy-2-methyl-3-nitrophenyl) acetate
PubChem CID91272680
Molecular FormulaC10H9NO7
Molecular Weight255.18 g/mol
Exact Mass255.04
IUPAC Name(4-carboxyoxy-2-methyl-3-nitrophenyl) acetate
SMILESCC(=O)Oc1ccc(OC(=O)O)c([N+](=O)[O-])c1C
InChIInChI=1S/C10H9NO7/c1-5-7(17-6(2)12)3-4-8(18-10(13)14)9(5)11(15)16/h3-4H,1-2H3,(H,13,14)
InChIKeyGKJXWYVKHUFCKQ-UHFFFAOYSA-N
XLogP1.89
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.18
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[3-(1-chloroethyl)-2-nitrophenyl] hydrogen carbonate
CID 69337472
2-acetyloxy-5-nitrobenzoic acid
CID 5211294
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451
4-acetyloxy-3-nitrobenzenesulfonic acid
CID 71346838
(2-tert-butyl-4-nitrophenyl) acetate
CID 151212861
(2-chloro-4-nitrophenyl) acetate
CID 14345185
(4-cyanato-2-methyl-3-nitrophenyl) cyanate
CID 151962343
(10-nitroanthracen-9-yl) acetate
CID 177437243
[3-[(4Z)-9-bicyclo[6.1.0]non-4-enyl]-2-methyl-4-nitrophenyl] hydrogen carbonate
CID 129251331
(3,5-dicarboxyoxy-2-methylphenyl) hydrogen carbonate
CID 57255008
3-acetyloxy-2-methyl-4-nitrobenzoic acid
CID 151219884
(4-acetyloxy-3-nitrophenyl)boronic acid
CID 46739834

Frequently Asked Questions

What is the IUPAC name of (4-carboxyoxy-2-methyl-3-nitrophenyl) acetate?
The IUPAC name of (4-carboxyoxy-2-methyl-3-nitrophenyl) acetate (CID 91272680) is (4-carboxyoxy-2-methyl-3-nitrophenyl) acetate.
What is the SMILES notation for (4-carboxyoxy-2-methyl-3-nitrophenyl) acetate?
The canonical SMILES for (4-carboxyoxy-2-methyl-3-nitrophenyl) acetate is CC(=O)Oc1ccc(OC(=O)O)c([N+](=O)[O-])c1C.
What is the InChIKey of (4-carboxyoxy-2-methyl-3-nitrophenyl) acetate?
The InChIKey is GKJXWYVKHUFCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO7/c1-5-7(17-6(2)12)3-4-8(18-10(13)14)9(5)11(15)16/h3-4H,1-2H3,(H,13,14).
What are the key properties of (4-carboxyoxy-2-methyl-3-nitrophenyl) acetate?
(4-carboxyoxy-2-methyl-3-nitrophenyl) acetate has a molecular weight of 255.18 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carboxyoxy-2-methyl-3-nitrophenyl) acetate is sourced from PubChem (CID 91272680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).