ethyl 2-[cyano(hydroxy)methyl]cyclopropane-1-carboxylate

C8H11NO3 — CID 71430618

IUPACethyl 2-[cyano(hydroxy)methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1C(O)C#N
InChIInChI=1S/C8H11NO3/c1-2-12-8(11)6-3-5(6)7(10)4-9/h5-7,10H,2-3H2,1H3
InChIKeyRWOAIDGBSIKKFF-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.07
Rot. Bonds3

About ethyl 2-[cyano(hydroxy)methyl]cyclopropane-1-carboxylate

ethyl 2-[cyano(hydroxy)methyl]cyclopropane-1-carboxylate (PubChem CID 71430618) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is ethyl 2-[cyano(hydroxy)methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[cyano(hydroxy)methyl]cyclopropane-1-carboxylate
PubChem CID71430618
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Nameethyl 2-[cyano(hydroxy)methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1C(O)C#N
InChIInChI=1S/C8H11NO3/c1-2-12-8(11)6-3-5(6)7(10)4-9/h5-7,10H,2-3H2,1H3
InChIKeyRWOAIDGBSIKKFF-UHFFFAOYSA-N
XLogP0.07
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[cyano(hydroxy)methyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-[cyano(hydroxy)methyl]cyclopropane-1-carboxylate (CID 71430618) is ethyl 2-[cyano(hydroxy)methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-[cyano(hydroxy)methyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-[cyano(hydroxy)methyl]cyclopropane-1-carboxylate is CCOC(=O)C1CC1C(O)C#N.
What is the InChIKey of ethyl 2-[cyano(hydroxy)methyl]cyclopropane-1-carboxylate?
The InChIKey is RWOAIDGBSIKKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-2-12-8(11)6-3-5(6)7(10)4-9/h5-7,10H,2-3H2,1H3.
What are the key properties of ethyl 2-[cyano(hydroxy)methyl]cyclopropane-1-carboxylate?
ethyl 2-[cyano(hydroxy)methyl]cyclopropane-1-carboxylate has a molecular weight of 169.18 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[cyano(hydroxy)methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 71430618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).