5-[4-(C-tert-butyl-N-hydroxycarbonimidoyl)phenyl]-1-methylpyrrole-2-carbonitrile

C17H19N3O — CID 75254568

IUPAC5-[4-(C-tert-butyl-N-hydroxycarbonimidoyl)phenyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1c(C#N)ccc1-c1ccc(C(=NO)C(C)(C)C)cc1
InChIInChI=1S/C17H19N3O/c1-17(2,3)16(19-21)13-7-5-12(6-8-13)15-10-9-14(11-18)20(15)4/h5-10,21H,1-4H3
InChIKeyBNYATMGZJPIGMW-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.79
Rot. Bonds2

About 5-[4-(C-tert-butyl-N-hydroxycarbonimidoyl)phenyl]-1-methylpyrrole-2-carbonitrile

5-[4-(C-tert-butyl-N-hydroxycarbonimidoyl)phenyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 75254568) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 5-[4-(C-tert-butyl-N-hydroxycarbonimidoyl)phenyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-[4-(C-tert-butyl-N-hydroxycarbonimidoyl)phenyl]-1-methylpyrrole-2-carbonitrile
PubChem CID75254568
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name5-[4-(C-tert-butyl-N-hydroxycarbonimidoyl)phenyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1c(C#N)ccc1-c1ccc(C(=NO)C(C)(C)C)cc1
InChIInChI=1S/C17H19N3O/c1-17(2,3)16(19-21)13-7-5-12(6-8-13)15-10-9-14(11-18)20(15)4/h5-10,21H,1-4H3
InChIKeyBNYATMGZJPIGMW-UHFFFAOYSA-N
XLogP3.79
TPSA61.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(C-tert-butyl-N-hydroxycarbonimidoyl)phenyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 5-[4-(C-tert-butyl-N-hydroxycarbonimidoyl)phenyl]-1-methylpyrrole-2-carbonitrile (CID 75254568) is 5-[4-(C-tert-butyl-N-hydroxycarbonimidoyl)phenyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 5-[4-(C-tert-butyl-N-hydroxycarbonimidoyl)phenyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 5-[4-(C-tert-butyl-N-hydroxycarbonimidoyl)phenyl]-1-methylpyrrole-2-carbonitrile is Cn1c(C#N)ccc1-c1ccc(C(=NO)C(C)(C)C)cc1.
What is the InChIKey of 5-[4-(C-tert-butyl-N-hydroxycarbonimidoyl)phenyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is BNYATMGZJPIGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-17(2,3)16(19-21)13-7-5-12(6-8-13)15-10-9-14(11-18)20(15)4/h5-10,21H,1-4H3.
What are the key properties of 5-[4-(C-tert-butyl-N-hydroxycarbonimidoyl)phenyl]-1-methylpyrrole-2-carbonitrile?
5-[4-(C-tert-butyl-N-hydroxycarbonimidoyl)phenyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 281.36 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(C-tert-butyl-N-hydroxycarbonimidoyl)phenyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 75254568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).