N-(1,1-dicyanoethyl)formamide

C5H5N3O — CID 54094228

IUPACN-(1,1-dicyanoethyl)formamide
SMILESCC(C#N)(C#N)NC=O
InChIInChI=1S/C5H5N3O/c1-5(2-6,3-7)8-4-9/h4H,1H3,(H,8,9)
InChIKeyMVYVLVQVSDEFSS-UHFFFAOYSA-N
MW123.11 g/mol
LogP-0.46
Rot. Bonds2

About N-(1,1-dicyanoethyl)formamide

N-(1,1-dicyanoethyl)formamide (PubChem CID 54094228) has the molecular formula C5H5N3O and a molecular weight of 123.11 g/mol. Its IUPAC name is N-(1,1-dicyanoethyl)formamide.

Molecular Properties

Compound NameN-(1,1-dicyanoethyl)formamide
PubChem CID54094228
Molecular FormulaC5H5N3O
Molecular Weight123.11 g/mol
Exact Mass123.04
IUPAC NameN-(1,1-dicyanoethyl)formamide
SMILESCC(C#N)(C#N)NC=O
InChIInChI=1S/C5H5N3O/c1-5(2-6,3-7)8-4-9/h4H,1H3,(H,8,9)
InChIKeyMVYVLVQVSDEFSS-UHFFFAOYSA-N
XLogP-0.46
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.11
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dicyanoethyl)formamide?
The IUPAC name of N-(1,1-dicyanoethyl)formamide (CID 54094228) is N-(1,1-dicyanoethyl)formamide.
What is the SMILES notation for N-(1,1-dicyanoethyl)formamide?
The canonical SMILES for N-(1,1-dicyanoethyl)formamide is CC(C#N)(C#N)NC=O.
What is the InChIKey of N-(1,1-dicyanoethyl)formamide?
The InChIKey is MVYVLVQVSDEFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O/c1-5(2-6,3-7)8-4-9/h4H,1H3,(H,8,9).
What are the key properties of N-(1,1-dicyanoethyl)formamide?
N-(1,1-dicyanoethyl)formamide has a molecular weight of 123.11 g/mol, XLogP of -0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dicyanoethyl)formamide is sourced from PubChem (CID 54094228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).