N-(1-cyanopropan-2-yl)formamide

C5H8N2O — CID 64992630

IUPACN-(1-cyanopropan-2-yl)formamide
SMILESCC(CC#N)NC=O
InChIInChI=1S/C5H8N2O/c1-5(2-3-6)7-4-8/h4-5H,2H2,1H3,(H,7,8)
InChIKeyWQJGIFWXGVSXFP-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.03
Rot. Bonds3

About N-(1-cyanopropan-2-yl)formamide

N-(1-cyanopropan-2-yl)formamide (PubChem CID 64992630) has the molecular formula C5H8N2O and a molecular weight of 112.13 g/mol. Its IUPAC name is N-(1-cyanopropan-2-yl)formamide.

Molecular Properties

Compound NameN-(1-cyanopropan-2-yl)formamide
PubChem CID64992630
Molecular FormulaC5H8N2O
Molecular Weight112.13 g/mol
Exact Mass112.06
IUPAC NameN-(1-cyanopropan-2-yl)formamide
SMILESCC(CC#N)NC=O
InChIInChI=1S/C5H8N2O/c1-5(2-3-6)7-4-8/h4-5H,2H2,1H3,(H,7,8)
InChIKeyWQJGIFWXGVSXFP-UHFFFAOYSA-N
XLogP0.03
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropan-2-yl)formamide?
The IUPAC name of N-(1-cyanopropan-2-yl)formamide (CID 64992630) is N-(1-cyanopropan-2-yl)formamide.
What is the SMILES notation for N-(1-cyanopropan-2-yl)formamide?
The canonical SMILES for N-(1-cyanopropan-2-yl)formamide is CC(CC#N)NC=O.
What is the InChIKey of N-(1-cyanopropan-2-yl)formamide?
The InChIKey is WQJGIFWXGVSXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O/c1-5(2-3-6)7-4-8/h4-5H,2H2,1H3,(H,7,8).
What are the key properties of N-(1-cyanopropan-2-yl)formamide?
N-(1-cyanopropan-2-yl)formamide has a molecular weight of 112.13 g/mol, XLogP of 0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopropan-2-yl)formamide is sourced from PubChem (CID 64992630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).