acetaldehyde;benzonitrile;hydrate

C9H11NO2 — CID 174391399

IUPACacetaldehyde;benzonitrile;hydrate
SMILESCC=O.N#Cc1ccccc1.O
InChIInChI=1S/C7H5N.C2H4O.H2O/c8-6-7-4-2-1-3-5-7;1-2-3;/h1-5H;2H,1H3;1H2
InChIKeyBVJQYNIWOSVXRB-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.94
Rot. Bonds

About acetaldehyde;benzonitrile;hydrate

acetaldehyde;benzonitrile;hydrate (PubChem CID 174391399) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is acetaldehyde;benzonitrile;hydrate.

Molecular Properties

Compound Nameacetaldehyde;benzonitrile;hydrate
PubChem CID174391399
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Nameacetaldehyde;benzonitrile;hydrate
SMILESCC=O.N#Cc1ccccc1.O
InChIInChI=1S/C7H5N.C2H4O.H2O/c8-6-7-4-2-1-3-5-7;1-2-3;/h1-5H;2H,1H3;1H2
InChIKeyBVJQYNIWOSVXRB-UHFFFAOYSA-N
XLogP0.94
TPSA72.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(14N)benzonitrile
CID 102268532
sodium;benzonitrile;ethane
CID 174741528
sodium;benzonitrile;hydroxide
CID 174884418
benzonitrile;hydron;fluoride
CID 22022751
tetrakis(benzonitrile);palladium(2+);dichloride
CID 173091067
benzonitrile;hypoiodous acid
CID 174504508
acetaldehyde;ethynylbenzene
CID 159057248
benzonitrile;sulfamide
CID 159924446
CID 134881879
CID 134881879
benzonitrile;prop-2-enoic acid
CID 157342322
bis(benzonitrile);dibromonickel
CID 22599309
sodium;benzonitrile;azide
CID 158967715

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;benzonitrile;hydrate?
The IUPAC name of acetaldehyde;benzonitrile;hydrate (CID 174391399) is acetaldehyde;benzonitrile;hydrate.
What is the SMILES notation for acetaldehyde;benzonitrile;hydrate?
The canonical SMILES for acetaldehyde;benzonitrile;hydrate is CC=O.N#Cc1ccccc1.O.
What is the InChIKey of acetaldehyde;benzonitrile;hydrate?
The InChIKey is BVJQYNIWOSVXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N.C2H4O.H2O/c8-6-7-4-2-1-3-5-7;1-2-3;/h1-5H;2H,1H3;1H2.
What are the key properties of acetaldehyde;benzonitrile;hydrate?
acetaldehyde;benzonitrile;hydrate has a molecular weight of 165.19 g/mol, XLogP of 0.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;benzonitrile;hydrate is sourced from PubChem (CID 174391399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).