CID 67770189

C9H9N3O4 — CID 67770189

IUPAC—
SMILESCC(=O)Oc1ccccc1C(=O)O.[N-]=[N+]=N
InChIInChI=1S/C9H8O4.HN3/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;1-3-2/h2-5H,1H3,(H,11,12);1H
InChIKeyRDLZNWULDNGUOJ-UHFFFAOYSA-N
MW223.19 g/mol
LogP2.19
Rot. Bonds2

About CID 67770189

CID 67770189 (PubChem CID 67770189) has the molecular formula C9H9N3O4 and a molecular weight of 223.19 g/mol.

Molecular Properties

Compound NameCID 67770189
PubChem CID67770189
Molecular FormulaC9H9N3O4
Molecular Weight223.19 g/mol
Exact Mass223.06
IUPAC Name—
SMILESCC(=O)Oc1ccccc1C(=O)O.[N-]=[N+]=N
InChIInChI=1S/C9H8O4.HN3/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;1-3-2/h2-5H,1H3,(H,11,12);1H
InChIKeyRDLZNWULDNGUOJ-UHFFFAOYSA-N
XLogP2.19
TPSA123.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze CID 67770189 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

potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
2-acetyloxybenzoic acid;ethene
CID 67877309
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543
2-acetyloxybenzoic acid;azane;ethanol;hydrate
CID 174981083
2-acetyloxybenzoic acid;(E)-but-2-enedioic acid
CID 135328306
CID 67784645
CID 67784645
dipotassium;2-acetyloxybenzoate;2-acetyloxybenzoic acid;hydrogen carbonate
CID 21285853
(2-carbamoylphenyl) acetate;2-hydroxybenzoic acid
CID 6453966
2-acetyloxybenzoic acid;1-phenylbutan-2-one
CID 174706328
3-acetyloxy-2-methylbenzoic acid
CID 3798557
phthalic acid azide
CID 70600038
sodium;2-acetyloxybenzoate;carbonic acid
CID 66790092

Frequently Asked Questions

What is the IUPAC name of CID 67770189?
The IUPAC name of CID 67770189 (CID 67770189) is not available.
What is the SMILES notation for CID 67770189?
The canonical SMILES for CID 67770189 is CC(=O)Oc1ccccc1C(=O)O.[N-]=[N+]=N.
What is the InChIKey of CID 67770189?
The InChIKey is RDLZNWULDNGUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.HN3/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;1-3-2/h2-5H,1H3,(H,11,12);1H.
What are the key properties of CID 67770189?
CID 67770189 has a molecular weight of 223.19 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67770189 is sourced from PubChem (CID 67770189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).