1-(1-methylpyrrole-2-carbonyl)aziridine-2-carbonitrile

C9H9N3O — CID 23461581

IUPAC1-(1-methylpyrrole-2-carbonyl)aziridine-2-carbonitrile
SMILESCn1cccc1C(=O)N1CC1C#N
InChIInChI=1S/C9H9N3O/c1-11-4-2-3-8(11)9(13)12-6-7(12)5-10/h2-4,7H,6H2,1H3
InChIKeyMFOWMIFMKXCVTL-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.37
Rot. Bonds1

About 1-(1-methylpyrrole-2-carbonyl)aziridine-2-carbonitrile

1-(1-methylpyrrole-2-carbonyl)aziridine-2-carbonitrile (PubChem CID 23461581) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 1-(1-methylpyrrole-2-carbonyl)aziridine-2-carbonitrile.

Molecular Properties

Compound Name1-(1-methylpyrrole-2-carbonyl)aziridine-2-carbonitrile
PubChem CID23461581
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name1-(1-methylpyrrole-2-carbonyl)aziridine-2-carbonitrile
SMILESCn1cccc1C(=O)N1CC1C#N
InChIInChI=1S/C9H9N3O/c1-11-4-2-3-8(11)9(13)12-6-7(12)5-10/h2-4,7H,6H2,1H3
InChIKeyMFOWMIFMKXCVTL-UHFFFAOYSA-N
XLogP0.37
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.37
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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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrrole-2-carbonyl)aziridine-2-carbonitrile?
The IUPAC name of 1-(1-methylpyrrole-2-carbonyl)aziridine-2-carbonitrile (CID 23461581) is 1-(1-methylpyrrole-2-carbonyl)aziridine-2-carbonitrile.
What is the SMILES notation for 1-(1-methylpyrrole-2-carbonyl)aziridine-2-carbonitrile?
The canonical SMILES for 1-(1-methylpyrrole-2-carbonyl)aziridine-2-carbonitrile is Cn1cccc1C(=O)N1CC1C#N.
What is the InChIKey of 1-(1-methylpyrrole-2-carbonyl)aziridine-2-carbonitrile?
The InChIKey is MFOWMIFMKXCVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c1-11-4-2-3-8(11)9(13)12-6-7(12)5-10/h2-4,7H,6H2,1H3.
What are the key properties of 1-(1-methylpyrrole-2-carbonyl)aziridine-2-carbonitrile?
1-(1-methylpyrrole-2-carbonyl)aziridine-2-carbonitrile has a molecular weight of 175.19 g/mol, XLogP of 0.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrrole-2-carbonyl)aziridine-2-carbonitrile is sourced from PubChem (CID 23461581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).