1-cyano-N-propan-2-ylformamide

C5H8N2O — CID 55288029

IUPAC1-cyano-N-propan-2-ylformamide
SMILESCC(C)NC(=O)C#N
InChIInChI=1S/C5H8N2O/c1-4(2)7-5(8)3-6/h4H,1-2H3,(H,7,8)
InChIKeyKFOUKYRHDICOME-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.03
Rot. Bonds1

About 1-cyano-N-propan-2-ylformamide

1-cyano-N-propan-2-ylformamide (PubChem CID 55288029) has the molecular formula C5H8N2O and a molecular weight of 112.13 g/mol. Its IUPAC name is 1-cyano-N-propan-2-ylformamide.

Molecular Properties

Compound Name1-cyano-N-propan-2-ylformamide
PubChem CID55288029
Molecular FormulaC5H8N2O
Molecular Weight112.13 g/mol
Exact Mass112.06
IUPAC Name1-cyano-N-propan-2-ylformamide
SMILESCC(C)NC(=O)C#N
InChIInChI=1S/C5H8N2O/c1-4(2)7-5(8)3-6/h4H,1-2H3,(H,7,8)
InChIKeyKFOUKYRHDICOME-UHFFFAOYSA-N
XLogP0.03
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-propan-2-ylformamide?
The IUPAC name of 1-cyano-N-propan-2-ylformamide (CID 55288029) is 1-cyano-N-propan-2-ylformamide.
What is the SMILES notation for 1-cyano-N-propan-2-ylformamide?
The canonical SMILES for 1-cyano-N-propan-2-ylformamide is CC(C)NC(=O)C#N.
What is the InChIKey of 1-cyano-N-propan-2-ylformamide?
The InChIKey is KFOUKYRHDICOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O/c1-4(2)7-5(8)3-6/h4H,1-2H3,(H,7,8).
What are the key properties of 1-cyano-N-propan-2-ylformamide?
1-cyano-N-propan-2-ylformamide has a molecular weight of 112.13 g/mol, XLogP of 0.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-propan-2-ylformamide is sourced from PubChem (CID 55288029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).