2-acetyloxy-6-nitrooxybenzoic acid

C9H7NO7 — CID 174409758

IUPAC2-acetyloxy-6-nitrooxybenzoic acid
SMILESCC(=O)Oc1cccc(O[N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C9H7NO7/c1-5(11)16-6-3-2-4-7(17-10(14)15)8(6)9(12)13/h2-4H,1H3,(H,12,13)
InChIKeyYUVXPOGIFWLOAE-UHFFFAOYSA-N
MW241.16 g/mol
LogP0.88
Rot. Bonds4

About 2-acetyloxy-6-nitrooxybenzoic acid

2-acetyloxy-6-nitrooxybenzoic acid (PubChem CID 174409758) has the molecular formula C9H7NO7 and a molecular weight of 241.16 g/mol. Its IUPAC name is 2-acetyloxy-6-nitrooxybenzoic acid.

Molecular Properties

Compound Name2-acetyloxy-6-nitrooxybenzoic acid
PubChem CID174409758
Molecular FormulaC9H7NO7
Molecular Weight241.16 g/mol
Exact Mass241.02
IUPAC Name2-acetyloxy-6-nitrooxybenzoic acid
SMILESCC(=O)Oc1cccc(O[N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C9H7NO7/c1-5(11)16-6-3-2-4-7(17-10(14)15)8(6)9(12)13/h2-4H,1H3,(H,12,13)
InChIKeyYUVXPOGIFWLOAE-UHFFFAOYSA-N
XLogP0.88
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.16
LogP ≤ 50.88
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'}

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Related Compounds

2,6-diacetyloxybenzoic acid
CID 10007406
nitro 2-acetyloxy-6-nitrobenzoate
CID 91533909
(2-acetyl-3-methoxyphenyl) acetate
CID 15090735
2,3-dinitrooxybenzoic acid
CID 154141552
(2-chloro-3-nitrophenyl) acetate
CID 70379964
3-acetyloxy-2-methoxycarbonylbenzoic acid
CID 138974529
2,6-bis(2,2-dimethylpropanoyloxy)benzoic acid
CID 67574318
2-carboxyoxy-6-hydroxybenzoic acid
CID 18430416
3-acetyloxy-2-methylbenzoic acid
CID 3798557
2-acetyloxynaphthalene-1,8-dicarboxylic acid
CID 67684685
3-acetyloxy-2-methylbenzoic acid;hydrochloride
CID 172770028
benzoic acid;(2-hydroxyphenyl) nitrate
CID 174507477

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-6-nitrooxybenzoic acid?
The IUPAC name of 2-acetyloxy-6-nitrooxybenzoic acid (CID 174409758) is 2-acetyloxy-6-nitrooxybenzoic acid.
What is the SMILES notation for 2-acetyloxy-6-nitrooxybenzoic acid?
The canonical SMILES for 2-acetyloxy-6-nitrooxybenzoic acid is CC(=O)Oc1cccc(O[N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-acetyloxy-6-nitrooxybenzoic acid?
The InChIKey is YUVXPOGIFWLOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO7/c1-5(11)16-6-3-2-4-7(17-10(14)15)8(6)9(12)13/h2-4H,1H3,(H,12,13).
What are the key properties of 2-acetyloxy-6-nitrooxybenzoic acid?
2-acetyloxy-6-nitrooxybenzoic acid has a molecular weight of 241.16 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-6-nitrooxybenzoic acid is sourced from PubChem (CID 174409758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).