acetic acid;benzene-1,2-dicarbonitrile;molecular nitrogen

C10H8N4O2 — CID 174519097

IUPACacetic acid;benzene-1,2-dicarbonitrile;molecular nitrogen
SMILESCC(=O)O.N#Cc1ccccc1C#N.N#N
InChIInChI=1S/C8H4N2.C2H4O2.N2/c9-5-7-3-1-2-4-8(7)6-10;1-2(3)4;1-2/h1-4H;1H3,(H,3,4);
InChIKeySSHKZXREHLYSFW-UHFFFAOYSA-N
MW216.20 g/mol
LogP1.55
Rot. Bonds

About acetic acid;benzene-1,2-dicarbonitrile;molecular nitrogen

acetic acid;benzene-1,2-dicarbonitrile;molecular nitrogen (PubChem CID 174519097) has the molecular formula C10H8N4O2 and a molecular weight of 216.20 g/mol. Its IUPAC name is acetic acid;benzene-1,2-dicarbonitrile;molecular nitrogen.

Molecular Properties

Compound Nameacetic acid;benzene-1,2-dicarbonitrile;molecular nitrogen
PubChem CID174519097
Molecular FormulaC10H8N4O2
Molecular Weight216.20 g/mol
Exact Mass216.06
IUPAC Nameacetic acid;benzene-1,2-dicarbonitrile;molecular nitrogen
SMILESCC(=O)O.N#Cc1ccccc1C#N.N#N
InChIInChI=1S/C8H4N2.C2H4O2.N2/c9-5-7-3-1-2-4-8(7)6-10;1-2(3)4;1-2/h1-4H;1H3,(H,3,4);
InChIKeySSHKZXREHLYSFW-UHFFFAOYSA-N
XLogP1.55
TPSA132.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetic acid;benzene-1,2-dicarbonitrile;molecular nitrogen 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

azane;benzene-1,2-dicarbonitrile
CID 141338892
benzene-1,2-dicarbonitrile;tetrahydrofluoride
CID 174356358
benzene-1,2-dicarbonitrile;dihydrochloride
CID 66675666
acetic acid;2,3-dichlorobenzonitrile
CID 175302579
benzene-1,2-dicarbonitrile;palladium(2+);dichloride
CID 175388598
acetic acid;diphenylmethanone;hydrate
CID 161284686
acetonitrile;1-phenylethanone
CID 67822280
2-[2-[2-[2-(2-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 71419208
N-(2,6-dicyanophenyl)acetamide
CID 151583122
2-[6-(2-acetylphenyl)hex-3-en-1,5-diynyl]benzonitrile
CID 71419250
2-(1-amino-2-oxopropyl)benzonitrile
CID 55294703
7-oxocyclohepta-1,3,5-triene-1-carbonitrile
CID 582961

Frequently Asked Questions

What is the IUPAC name of acetic acid;benzene-1,2-dicarbonitrile;molecular nitrogen?
The IUPAC name of acetic acid;benzene-1,2-dicarbonitrile;molecular nitrogen (CID 174519097) is acetic acid;benzene-1,2-dicarbonitrile;molecular nitrogen.
What is the SMILES notation for acetic acid;benzene-1,2-dicarbonitrile;molecular nitrogen?
The canonical SMILES for acetic acid;benzene-1,2-dicarbonitrile;molecular nitrogen is CC(=O)O.N#Cc1ccccc1C#N.N#N.
What is the InChIKey of acetic acid;benzene-1,2-dicarbonitrile;molecular nitrogen?
The InChIKey is SSHKZXREHLYSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2.C2H4O2.N2/c9-5-7-3-1-2-4-8(7)6-10;1-2(3)4;1-2/h1-4H;1H3,(H,3,4);.
What are the key properties of acetic acid;benzene-1,2-dicarbonitrile;molecular nitrogen?
acetic acid;benzene-1,2-dicarbonitrile;molecular nitrogen has a molecular weight of 216.20 g/mol, XLogP of 1.55, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;benzene-1,2-dicarbonitrile;molecular nitrogen is sourced from PubChem (CID 174519097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).