acetonitrile;N-acetyl-1-cyanoformamide

C6H7N3O2 — CID 160925586

IUPACacetonitrile;N-acetyl-1-cyanoformamide
SMILESCC#N.CC(=O)NC(=O)C#N
InChIInChI=1S/C4H4N2O2.C2H3N/c1-3(7)6-4(8)2-5;1-2-3/h1H3,(H,6,7,8);1H3
InChIKeySSPBKLZIIBOACW-UHFFFAOYSA-N
MW153.14 g/mol
LogP-0.30
Rot. Bonds

About acetonitrile;N-acetyl-1-cyanoformamide

acetonitrile;N-acetyl-1-cyanoformamide (PubChem CID 160925586) has the molecular formula C6H7N3O2 and a molecular weight of 153.14 g/mol. Its IUPAC name is acetonitrile;N-acetyl-1-cyanoformamide.

Molecular Properties

Compound Nameacetonitrile;N-acetyl-1-cyanoformamide
PubChem CID160925586
Molecular FormulaC6H7N3O2
Molecular Weight153.14 g/mol
Exact Mass153.05
IUPAC Nameacetonitrile;N-acetyl-1-cyanoformamide
SMILESCC#N.CC(=O)NC(=O)C#N
InChIInChI=1S/C4H4N2O2.C2H3N/c1-3(7)6-4(8)2-5;1-2-3/h1H3,(H,6,7,8);1H3
InChIKeySSPBKLZIIBOACW-UHFFFAOYSA-N
XLogP-0.30
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 12263
CID 12263
CID 235107
CID 235107
CID 85744030
CID 85744030
CID 87837961
CID 87837961
CID 87838210
CID 87838210
CID 142136912
CID 142136912
CID 144309883
CID 144309883
CID 145610730
CID 145610730
CID 160392958
CID 160392958
CID 172844239
CID 172844239
CID 175013132
CID 175013132
CID 175572711
CID 175572711

Frequently Asked Questions

What is the IUPAC name of acetonitrile;N-acetyl-1-cyanoformamide?
The IUPAC name of acetonitrile;N-acetyl-1-cyanoformamide (CID 160925586) is acetonitrile;N-acetyl-1-cyanoformamide.
What is the SMILES notation for acetonitrile;N-acetyl-1-cyanoformamide?
The canonical SMILES for acetonitrile;N-acetyl-1-cyanoformamide is CC#N.CC(=O)NC(=O)C#N.
What is the InChIKey of acetonitrile;N-acetyl-1-cyanoformamide?
The InChIKey is SSPBKLZIIBOACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O2.C2H3N/c1-3(7)6-4(8)2-5;1-2-3/h1H3,(H,6,7,8);1H3.
What are the key properties of acetonitrile;N-acetyl-1-cyanoformamide?
acetonitrile;N-acetyl-1-cyanoformamide has a molecular weight of 153.14 g/mol, XLogP of -0.30, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;N-acetyl-1-cyanoformamide is sourced from PubChem (CID 160925586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).