benzoic acid;ethoxydiazene

C9H12N2O3 — CID 172820876

IUPACbenzoic acid;ethoxydiazene
SMILESO=C(O)c1ccccc1.[H]/N=N/OCC
InChIInChI=1S/C7H6O2.C2H6N2O/c8-7(9)6-4-2-1-3-5-6;1-2-5-4-3/h1-5H,(H,8,9);3H,2H2,1H3/b;4-3+
InChIKeyUEYTXNHBJYICQN-SCBDLNNBSA-N
MW196.21 g/mol
LogP2.35
Rot. Bonds3

About benzoic acid;ethoxydiazene

benzoic acid;ethoxydiazene (PubChem CID 172820876) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is benzoic acid;ethoxydiazene.

Molecular Properties

Compound Namebenzoic acid;ethoxydiazene
PubChem CID172820876
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Namebenzoic acid;ethoxydiazene
SMILESO=C(O)c1ccccc1.[H]/N=N/OCC
InChIInChI=1S/C7H6O2.C2H6N2O/c8-7(9)6-4-2-1-3-5-6;1-2-5-4-3/h1-5H,(H,8,9);3H,2H2,1H3/b;4-3+
InChIKeyUEYTXNHBJYICQN-SCBDLNNBSA-N
XLogP2.35
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 87090637
CID 87090637
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CID 87293530

Frequently Asked Questions

What is the IUPAC name of benzoic acid;ethoxydiazene?
The IUPAC name of benzoic acid;ethoxydiazene (CID 172820876) is benzoic acid;ethoxydiazene.
What is the SMILES notation for benzoic acid;ethoxydiazene?
The canonical SMILES for benzoic acid;ethoxydiazene is O=C(O)c1ccccc1.[H]/N=N/OCC.
What is the InChIKey of benzoic acid;ethoxydiazene?
The InChIKey is UEYTXNHBJYICQN-SCBDLNNBSA-N. The full InChI is InChI=1S/C7H6O2.C2H6N2O/c8-7(9)6-4-2-1-3-5-6;1-2-5-4-3/h1-5H,(H,8,9);3H,2H2,1H3/b;4-3+.
What are the key properties of benzoic acid;ethoxydiazene?
benzoic acid;ethoxydiazene has a molecular weight of 196.21 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;ethoxydiazene is sourced from PubChem (CID 172820876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).