1-(3-ethoxypropanoyl)aziridine-2-carbonitrile

C8H12N2O2 — CID 23461534

IUPAC1-(3-ethoxypropanoyl)aziridine-2-carbonitrile
SMILESCCOCCC(=O)N1CC1C#N
InChIInChI=1S/C8H12N2O2/c1-2-12-4-3-8(11)10-6-7(10)5-9/h7H,2-4,6H2,1H3
InChIKeyCAVNMJFEOUPCQC-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.15
Rot. Bonds4

About 1-(3-ethoxypropanoyl)aziridine-2-carbonitrile

1-(3-ethoxypropanoyl)aziridine-2-carbonitrile (PubChem CID 23461534) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 1-(3-ethoxypropanoyl)aziridine-2-carbonitrile.

Molecular Properties

Compound Name1-(3-ethoxypropanoyl)aziridine-2-carbonitrile
PubChem CID23461534
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name1-(3-ethoxypropanoyl)aziridine-2-carbonitrile
SMILESCCOCCC(=O)N1CC1C#N
InChIInChI=1S/C8H12N2O2/c1-2-12-4-3-8(11)10-6-7(10)5-9/h7H,2-4,6H2,1H3
InChIKeyCAVNMJFEOUPCQC-UHFFFAOYSA-N
XLogP0.15
TPSA53.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropanoyl)aziridine-2-carbonitrile?
The IUPAC name of 1-(3-ethoxypropanoyl)aziridine-2-carbonitrile (CID 23461534) is 1-(3-ethoxypropanoyl)aziridine-2-carbonitrile.
What is the SMILES notation for 1-(3-ethoxypropanoyl)aziridine-2-carbonitrile?
The canonical SMILES for 1-(3-ethoxypropanoyl)aziridine-2-carbonitrile is CCOCCC(=O)N1CC1C#N.
What is the InChIKey of 1-(3-ethoxypropanoyl)aziridine-2-carbonitrile?
The InChIKey is CAVNMJFEOUPCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-2-12-4-3-8(11)10-6-7(10)5-9/h7H,2-4,6H2,1H3.
What are the key properties of 1-(3-ethoxypropanoyl)aziridine-2-carbonitrile?
1-(3-ethoxypropanoyl)aziridine-2-carbonitrile has a molecular weight of 168.20 g/mol, XLogP of 0.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropanoyl)aziridine-2-carbonitrile is sourced from PubChem (CID 23461534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).