CID 58544137

C5H8NO — CID 58544137

IUPAC—
SMILES[CH2]OC(C)(C)C#N
InChIInChI=1S/C5H8NO/c1-5(2,4-6)7-3/h3H2,1-2H3
InChIKeyWMTURDKFVKBDKJ-UHFFFAOYSA-N
MW98.12 g/mol
LogP1.10
Rot. Bonds1

About CID 58544137

CID 58544137 (PubChem CID 58544137) has the molecular formula C5H8NO and a molecular weight of 98.12 g/mol.

Molecular Properties

Compound NameCID 58544137
PubChem CID58544137
Molecular FormulaC5H8NO
Molecular Weight98.12 g/mol
Exact Mass98.06
IUPAC Name—
SMILES[CH2]OC(C)(C)C#N
InChIInChI=1S/C5H8NO/c1-5(2,4-6)7-3/h3H2,1-2H3
InChIKeyWMTURDKFVKBDKJ-UHFFFAOYSA-N
XLogP1.10
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.12
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of CID 58544137?
The IUPAC name of CID 58544137 (CID 58544137) is not available.
What is the SMILES notation for CID 58544137?
The canonical SMILES for CID 58544137 is [CH2]OC(C)(C)C#N.
What is the InChIKey of CID 58544137?
The InChIKey is WMTURDKFVKBDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8NO/c1-5(2,4-6)7-3/h3H2,1-2H3.
What are the key properties of CID 58544137?
CID 58544137 has a molecular weight of 98.12 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58544137 is sourced from PubChem (CID 58544137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).