acetonitrile;dichloromethane;formic acid

C4H7Cl2NO2 — CID 21183542

IUPACacetonitrile;dichloromethane;formic acid
SMILESCC#N.ClCCl.O=CO
InChIInChI=1S/C2H3N.CH2Cl2.CH2O2/c1-2-3;2*2-1-3/h1H3;1H2;1H,(H,2,3)
InChIKeyVZYFIRZLCBVYJR-UHFFFAOYSA-N
MW172.01 g/mol
LogP1.65
Rot. Bonds

About acetonitrile;dichloromethane;formic acid

acetonitrile;dichloromethane;formic acid (PubChem CID 21183542) has the molecular formula C4H7Cl2NO2 and a molecular weight of 172.01 g/mol. Its IUPAC name is acetonitrile;dichloromethane;formic acid.

Molecular Properties

Compound Nameacetonitrile;dichloromethane;formic acid
PubChem CID21183542
Molecular FormulaC4H7Cl2NO2
Molecular Weight172.01 g/mol
Exact Mass170.99
IUPAC Nameacetonitrile;dichloromethane;formic acid
SMILESCC#N.ClCCl.O=CO
InChIInChI=1S/C2H3N.CH2Cl2.CH2O2/c1-2-3;2*2-1-3/h1H3;1H2;1H,(H,2,3)
InChIKeyVZYFIRZLCBVYJR-UHFFFAOYSA-N
XLogP1.65
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.01
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;dichloromethane;formic acid?
The IUPAC name of acetonitrile;dichloromethane;formic acid (CID 21183542) is acetonitrile;dichloromethane;formic acid.
What is the SMILES notation for acetonitrile;dichloromethane;formic acid?
The canonical SMILES for acetonitrile;dichloromethane;formic acid is CC#N.ClCCl.O=CO.
What is the InChIKey of acetonitrile;dichloromethane;formic acid?
The InChIKey is VZYFIRZLCBVYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N.CH2Cl2.CH2O2/c1-2-3;2*2-1-3/h1H3;1H2;1H,(H,2,3).
What are the key properties of acetonitrile;dichloromethane;formic acid?
acetonitrile;dichloromethane;formic acid has a molecular weight of 172.01 g/mol, XLogP of 1.65, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;dichloromethane;formic acid is sourced from PubChem (CID 21183542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).