methyl 2-cyano-3-(2,2-dimethylcyclopropyl)prop-2-enoate

C10H13NO2 — CID 91011632

IUPACmethyl 2-cyano-3-(2,2-dimethylcyclopropyl)prop-2-enoate
SMILESCOC(=O)C(C#N)=CC1CC1(C)C
InChIInChI=1S/C10H13NO2/c1-10(2)5-8(10)4-7(6-11)9(12)13-3/h4,8H,5H2,1-3H3
InChIKeyVEYIKEBNBJASHE-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.66
Rot. Bonds2

About methyl 2-cyano-3-(2,2-dimethylcyclopropyl)prop-2-enoate

methyl 2-cyano-3-(2,2-dimethylcyclopropyl)prop-2-enoate (PubChem CID 91011632) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is methyl 2-cyano-3-(2,2-dimethylcyclopropyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-(2,2-dimethylcyclopropyl)prop-2-enoate
PubChem CID91011632
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Namemethyl 2-cyano-3-(2,2-dimethylcyclopropyl)prop-2-enoate
SMILESCOC(=O)C(C#N)=CC1CC1(C)C
InChIInChI=1S/C10H13NO2/c1-10(2)5-8(10)4-7(6-11)9(12)13-3/h4,8H,5H2,1-3H3
InChIKeyVEYIKEBNBJASHE-UHFFFAOYSA-N
XLogP1.66
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-(2,2-dimethylcyclopropyl)prop-2-enoate?
The IUPAC name of methyl 2-cyano-3-(2,2-dimethylcyclopropyl)prop-2-enoate (CID 91011632) is methyl 2-cyano-3-(2,2-dimethylcyclopropyl)prop-2-enoate.
What is the SMILES notation for methyl 2-cyano-3-(2,2-dimethylcyclopropyl)prop-2-enoate?
The canonical SMILES for methyl 2-cyano-3-(2,2-dimethylcyclopropyl)prop-2-enoate is COC(=O)C(C#N)=CC1CC1(C)C.
What is the InChIKey of methyl 2-cyano-3-(2,2-dimethylcyclopropyl)prop-2-enoate?
The InChIKey is VEYIKEBNBJASHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-10(2)5-8(10)4-7(6-11)9(12)13-3/h4,8H,5H2,1-3H3.
What are the key properties of methyl 2-cyano-3-(2,2-dimethylcyclopropyl)prop-2-enoate?
methyl 2-cyano-3-(2,2-dimethylcyclopropyl)prop-2-enoate has a molecular weight of 179.22 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-(2,2-dimethylcyclopropyl)prop-2-enoate is sourced from PubChem (CID 91011632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).