3-[3-(2-methyl-5-oxopyrrolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C15H15N7O — CID 169342849

IUPAC3-[3-(2-methyl-5-oxopyrrolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCC1CCC(=O)N1c1cccc(NC=C(C#N)c2nn[nH]n2)c1
InChIInChI=1S/C15H15N7O/c1-10-5-6-14(23)22(10)13-4-2-3-12(7-13)17-9-11(8-16)15-18-20-21-19-15/h2-4,7,9-10,17H,5-6H2,1H3,(H,18,19,20,21)
InChIKeyFDSPDEBRZPNLII-UHFFFAOYSA-N
MW309.33 g/mol
LogP1.69
Rot. Bonds4

About 3-[3-(2-methyl-5-oxopyrrolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[3-(2-methyl-5-oxopyrrolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169342849) has the molecular formula C15H15N7O and a molecular weight of 309.33 g/mol. Its IUPAC name is 3-[3-(2-methyl-5-oxopyrrolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-(2-methyl-5-oxopyrrolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169342849
Molecular FormulaC15H15N7O
Molecular Weight309.33 g/mol
Exact Mass309.13
IUPAC Name3-[3-(2-methyl-5-oxopyrrolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCC1CCC(=O)N1c1cccc(NC=C(C#N)c2nn[nH]n2)c1
InChIInChI=1S/C15H15N7O/c1-10-5-6-14(23)22(10)13-4-2-3-12(7-13)17-9-11(8-16)15-18-20-21-19-15/h2-4,7,9-10,17H,5-6H2,1H3,(H,18,19,20,21)
InChIKeyFDSPDEBRZPNLII-UHFFFAOYSA-N
XLogP1.69
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methyl-5-oxopyrrolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[3-(2-methyl-5-oxopyrrolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169342849) is 3-[3-(2-methyl-5-oxopyrrolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[3-(2-methyl-5-oxopyrrolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[3-(2-methyl-5-oxopyrrolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is CC1CCC(=O)N1c1cccc(NC=C(C#N)c2nn[nH]n2)c1.
What is the InChIKey of 3-[3-(2-methyl-5-oxopyrrolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is FDSPDEBRZPNLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N7O/c1-10-5-6-14(23)22(10)13-4-2-3-12(7-13)17-9-11(8-16)15-18-20-21-19-15/h2-4,7,9-10,17H,5-6H2,1H3,(H,18,19,20,21).
What are the key properties of 3-[3-(2-methyl-5-oxopyrrolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[3-(2-methyl-5-oxopyrrolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 309.33 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methyl-5-oxopyrrolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169342849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).