3-acetyl-5-nitrosobenzoic acid

C9H7NO4 — CID 89198592

IUPAC3-acetyl-5-nitrosobenzoic acid
SMILESCC(=O)c1cc(N=O)cc(C(=O)O)c1
InChIInChI=1S/C9H7NO4/c1-5(11)6-2-7(9(12)13)4-8(3-6)10-14/h2-4H,1H3,(H,12,13)
InChIKeyIBAPPKMIQFVKGV-UHFFFAOYSA-N
MW193.16 g/mol
LogP1.99
Rot. Bonds3

About 3-acetyl-5-nitrosobenzoic acid

3-acetyl-5-nitrosobenzoic acid (PubChem CID 89198592) has the molecular formula C9H7NO4 and a molecular weight of 193.16 g/mol. Its IUPAC name is 3-acetyl-5-nitrosobenzoic acid.

Molecular Properties

Compound Name3-acetyl-5-nitrosobenzoic acid
PubChem CID89198592
Molecular FormulaC9H7NO4
Molecular Weight193.16 g/mol
Exact Mass193.04
IUPAC Name3-acetyl-5-nitrosobenzoic acid
SMILESCC(=O)c1cc(N=O)cc(C(=O)O)c1
InChIInChI=1S/C9H7NO4/c1-5(11)6-2-7(9(12)13)4-8(3-6)10-14/h2-4H,1H3,(H,12,13)
InChIKeyIBAPPKMIQFVKGV-UHFFFAOYSA-N
XLogP1.99
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-nitrosobenzoic acid?
The IUPAC name of 3-acetyl-5-nitrosobenzoic acid (CID 89198592) is 3-acetyl-5-nitrosobenzoic acid.
What is the SMILES notation for 3-acetyl-5-nitrosobenzoic acid?
The canonical SMILES for 3-acetyl-5-nitrosobenzoic acid is CC(=O)c1cc(N=O)cc(C(=O)O)c1.
What is the InChIKey of 3-acetyl-5-nitrosobenzoic acid?
The InChIKey is IBAPPKMIQFVKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4/c1-5(11)6-2-7(9(12)13)4-8(3-6)10-14/h2-4H,1H3,(H,12,13).
What are the key properties of 3-acetyl-5-nitrosobenzoic acid?
3-acetyl-5-nitrosobenzoic acid has a molecular weight of 193.16 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-nitrosobenzoic acid is sourced from PubChem (CID 89198592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).