1-cyano-N-methyl-N-(oxan-4-yl)formamide

C8H12N2O2 — CID 115172100

IUPAC1-cyano-N-methyl-N-(oxan-4-yl)formamide
SMILESCN(C(=O)C#N)C1CCOCC1
InChIInChI=1S/C8H12N2O2/c1-10(8(11)6-9)7-2-4-12-5-3-7/h7H,2-5H2,1H3
InChIKeyBIMIWMHTEIBORY-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.15
Rot. Bonds1

About 1-cyano-N-methyl-N-(oxan-4-yl)formamide

1-cyano-N-methyl-N-(oxan-4-yl)formamide (PubChem CID 115172100) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 1-cyano-N-methyl-N-(oxan-4-yl)formamide.

Molecular Properties

Compound Name1-cyano-N-methyl-N-(oxan-4-yl)formamide
PubChem CID115172100
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name1-cyano-N-methyl-N-(oxan-4-yl)formamide
SMILESCN(C(=O)C#N)C1CCOCC1
InChIInChI=1S/C8H12N2O2/c1-10(8(11)6-9)7-2-4-12-5-3-7/h7H,2-5H2,1H3
InChIKeyBIMIWMHTEIBORY-UHFFFAOYSA-N
XLogP0.15
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

US10214537, Example 160
CID 132220336
2,2,2-trifluoro-N-methyl-N-(oxan-4-yl)acetamide
CID 64591128
N-ethyl-2,2,2-trifluoro-N-(oxan-4-yl)acetamide
CID 164002132
N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 90554678
2,2-difluoro-N-methyl-N-(oxan-4-yl)acetamide
CID 103515397
N-(oxan-4-yl)-N-propan-2-ylacetamide
CID 21034324
N-ethyl-2-methyl-N-(oxan-4-yl)propanamide
CID 57906568
N,2-dimethyl-N-(oxan-4-yl)propanamide
CID 57906620
N-ethyl-N-(oxan-4-yl)acetamide
CID 58049424
N-cyclopropyl-N-(oxan-4-yl)acetamide
CID 58336229
N-(oxan-4-yl)-N-propan-2-ylpropanamide
CID 58376220
N-methyl-N-(oxan-4-yl)acetamide
CID 59428292

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-methyl-N-(oxan-4-yl)formamide?
The IUPAC name of 1-cyano-N-methyl-N-(oxan-4-yl)formamide (CID 115172100) is 1-cyano-N-methyl-N-(oxan-4-yl)formamide.
What is the SMILES notation for 1-cyano-N-methyl-N-(oxan-4-yl)formamide?
The canonical SMILES for 1-cyano-N-methyl-N-(oxan-4-yl)formamide is CN(C(=O)C#N)C1CCOCC1.
What is the InChIKey of 1-cyano-N-methyl-N-(oxan-4-yl)formamide?
The InChIKey is BIMIWMHTEIBORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-10(8(11)6-9)7-2-4-12-5-3-7/h7H,2-5H2,1H3.
What are the key properties of 1-cyano-N-methyl-N-(oxan-4-yl)formamide?
1-cyano-N-methyl-N-(oxan-4-yl)formamide has a molecular weight of 168.20 g/mol, XLogP of 0.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-methyl-N-(oxan-4-yl)formamide is sourced from PubChem (CID 115172100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).