benzyl acetate;molecular nitrogen

C9H10N2O2 — CID 174861862

IUPACbenzyl acetate;molecular nitrogen
SMILESCC(=O)OCc1ccccc1.N#N
InChIInChI=1S/C9H10O2.N2/c1-8(10)11-7-9-5-3-2-4-6-9;1-2/h2-6H,7H2,1H3;
InChIKeyWTQUZFUAXYJXGY-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.78
Rot. Bonds2

About benzyl acetate;molecular nitrogen

benzyl acetate;molecular nitrogen (PubChem CID 174861862) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is benzyl acetate;molecular nitrogen.

Molecular Properties

Compound Namebenzyl acetate;molecular nitrogen
PubChem CID174861862
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Namebenzyl acetate;molecular nitrogen
SMILESCC(=O)OCc1ccccc1.N#N
InChIInChI=1S/C9H10O2.N2/c1-8(10)11-7-9-5-3-2-4-6-9;1-2/h2-6H,7H2,1H3;
InChIKeyWTQUZFUAXYJXGY-UHFFFAOYSA-N
XLogP1.78
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl acetate;molecular nitrogen?
The IUPAC name of benzyl acetate;molecular nitrogen (CID 174861862) is benzyl acetate;molecular nitrogen.
What is the SMILES notation for benzyl acetate;molecular nitrogen?
The canonical SMILES for benzyl acetate;molecular nitrogen is CC(=O)OCc1ccccc1.N#N.
What is the InChIKey of benzyl acetate;molecular nitrogen?
The InChIKey is WTQUZFUAXYJXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.N2/c1-8(10)11-7-9-5-3-2-4-6-9;1-2/h2-6H,7H2,1H3;.
What are the key properties of benzyl acetate;molecular nitrogen?
benzyl acetate;molecular nitrogen has a molecular weight of 178.19 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl acetate;molecular nitrogen is sourced from PubChem (CID 174861862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).