1-(3,4-dihydro-2H-pyran-2-carbonyl)aziridine-2-carbonitrile

C9H10N2O2 — CID 23461643

IUPAC1-(3,4-dihydro-2H-pyran-2-carbonyl)aziridine-2-carbonitrile
SMILESN#CC1CN1C(=O)C1CCC=CO1
InChIInChI=1S/C9H10N2O2/c10-5-7-6-11(7)9(12)8-3-1-2-4-13-8/h2,4,7-8H,1,3,6H2
InChIKeySLEHWOASDDABHF-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.41
Rot. Bonds1

About 1-(3,4-dihydro-2H-pyran-2-carbonyl)aziridine-2-carbonitrile

1-(3,4-dihydro-2H-pyran-2-carbonyl)aziridine-2-carbonitrile (PubChem CID 23461643) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-pyran-2-carbonyl)aziridine-2-carbonitrile.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyran-2-carbonyl)aziridine-2-carbonitrile
PubChem CID23461643
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name1-(3,4-dihydro-2H-pyran-2-carbonyl)aziridine-2-carbonitrile
SMILESN#CC1CN1C(=O)C1CCC=CO1
InChIInChI=1S/C9H10N2O2/c10-5-7-6-11(7)9(12)8-3-1-2-4-13-8/h2,4,7-8H,1,3,6H2
InChIKeySLEHWOASDDABHF-UHFFFAOYSA-N
XLogP0.41
TPSA53.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-cyanoethyl]-3,4-dihydro-2H-pyran-2-carboxamide
CID 126987464
N-methyl-N-propan-2-yl-3,4-dihydro-2H-pyran-2-carboxamide
CID 130693774
N-(1-cyanoethyl)-3,4-dihydro-2H-pyran-2-carboxamide
CID 130725490
N-cyclopropyl-N-methyl-3,4-dihydro-2H-pyran-2-carboxamide
CID 131067235

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-pyran-2-carbonyl)aziridine-2-carbonitrile?
The IUPAC name of 1-(3,4-dihydro-2H-pyran-2-carbonyl)aziridine-2-carbonitrile (CID 23461643) is 1-(3,4-dihydro-2H-pyran-2-carbonyl)aziridine-2-carbonitrile.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyran-2-carbonyl)aziridine-2-carbonitrile?
The canonical SMILES for 1-(3,4-dihydro-2H-pyran-2-carbonyl)aziridine-2-carbonitrile is N#CC1CN1C(=O)C1CCC=CO1.
What is the InChIKey of 1-(3,4-dihydro-2H-pyran-2-carbonyl)aziridine-2-carbonitrile?
The InChIKey is SLEHWOASDDABHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c10-5-7-6-11(7)9(12)8-3-1-2-4-13-8/h2,4,7-8H,1,3,6H2.
What are the key properties of 1-(3,4-dihydro-2H-pyran-2-carbonyl)aziridine-2-carbonitrile?
1-(3,4-dihydro-2H-pyran-2-carbonyl)aziridine-2-carbonitrile has a molecular weight of 178.19 g/mol, XLogP of 0.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-pyran-2-carbonyl)aziridine-2-carbonitrile is sourced from PubChem (CID 23461643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).