1-propan-2-yloxyethyl 2-cyanoprop-2-enoate

C9H13NO3 — CID 87743819

IUPAC1-propan-2-yloxyethyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OC(C)OC(C)C
InChIInChI=1S/C9H13NO3/c1-6(2)12-8(4)13-9(11)7(3)5-10/h6,8H,3H2,1-2,4H3
InChIKeyQZDDZCOXBZQPLQ-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.38
Rot. Bonds4

About 1-propan-2-yloxyethyl 2-cyanoprop-2-enoate

1-propan-2-yloxyethyl 2-cyanoprop-2-enoate (PubChem CID 87743819) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 1-propan-2-yloxyethyl 2-cyanoprop-2-enoate.

Molecular Properties

Compound Name1-propan-2-yloxyethyl 2-cyanoprop-2-enoate
PubChem CID87743819
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name1-propan-2-yloxyethyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OC(C)OC(C)C
InChIInChI=1S/C9H13NO3/c1-6(2)12-8(4)13-9(11)7(3)5-10/h6,8H,3H2,1-2,4H3
InChIKeyQZDDZCOXBZQPLQ-UHFFFAOYSA-N
XLogP1.38
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yloxyethyl 2-cyanoprop-2-enoate?
The IUPAC name of 1-propan-2-yloxyethyl 2-cyanoprop-2-enoate (CID 87743819) is 1-propan-2-yloxyethyl 2-cyanoprop-2-enoate.
What is the SMILES notation for 1-propan-2-yloxyethyl 2-cyanoprop-2-enoate?
The canonical SMILES for 1-propan-2-yloxyethyl 2-cyanoprop-2-enoate is C=C(C#N)C(=O)OC(C)OC(C)C.
What is the InChIKey of 1-propan-2-yloxyethyl 2-cyanoprop-2-enoate?
The InChIKey is QZDDZCOXBZQPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-6(2)12-8(4)13-9(11)7(3)5-10/h6,8H,3H2,1-2,4H3.
What are the key properties of 1-propan-2-yloxyethyl 2-cyanoprop-2-enoate?
1-propan-2-yloxyethyl 2-cyanoprop-2-enoate has a molecular weight of 183.21 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yloxyethyl 2-cyanoprop-2-enoate is sourced from PubChem (CID 87743819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).