1-tert-butyl-3-isocyano-4-(4-methoxyphenyl)pyrrole-2-carbonitrile

C17H17N3O — CID 158935225

IUPAC1-tert-butyl-3-isocyano-4-(4-methoxyphenyl)pyrrole-2-carbonitrile
SMILES[C-]#[N+]c1c(-c2ccc(OC)cc2)cn(C(C)(C)C)c1C#N
InChIInChI=1S/C17H17N3O/c1-17(2,3)20-11-14(16(19-4)15(20)10-18)12-6-8-13(21-5)9-7-12/h6-9,11H,1-3,5H3
InChIKeyBAAONFLRILGICS-UHFFFAOYSA-N
MW279.34 g/mol
LogP4.34
Rot. Bonds2

About 1-tert-butyl-3-isocyano-4-(4-methoxyphenyl)pyrrole-2-carbonitrile

1-tert-butyl-3-isocyano-4-(4-methoxyphenyl)pyrrole-2-carbonitrile (PubChem CID 158935225) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-tert-butyl-3-isocyano-4-(4-methoxyphenyl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-tert-butyl-3-isocyano-4-(4-methoxyphenyl)pyrrole-2-carbonitrile
PubChem CID158935225
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name1-tert-butyl-3-isocyano-4-(4-methoxyphenyl)pyrrole-2-carbonitrile
SMILES[C-]#[N+]c1c(-c2ccc(OC)cc2)cn(C(C)(C)C)c1C#N
InChIInChI=1S/C17H17N3O/c1-17(2,3)20-11-14(16(19-4)15(20)10-18)12-6-8-13(21-5)9-7-12/h6-9,11H,1-3,5H3
InChIKeyBAAONFLRILGICS-UHFFFAOYSA-N
XLogP4.34
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 158935222
CID 158935222
3-tert-butyl-5-(4-methoxyphenyl)pyrrolo[2,3-c]isoquinoline-1-carbonitrile
CID 122380227
2-[4-amino-2-(4-methoxyphenyl)phenyl]-2-methylpropanenitrile
CID 67545771
4-(4-methoxyphenyl)-1-[4-(methylperoxymethyl)phenyl]pyrrole-3-carbonitrile
CID 88947733
2-[3-cyano-4-(4-methoxyphenyl)pyrrol-1-yl]pyridine-4-carboxylic acid
CID 59477938
2-[[4-[[5-isocyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 137100564
2-amino-6-tert-butyl-4-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 17384299
4-methoxy(13C)benzonitrile
CID 175991125
4-(4-methoxyphenyl)pyridazine-3-carbonitrile
CID 71185363
4-fluoro-2-(4-methoxyphenyl)benzonitrile
CID 67042916
1-tert-butyl-6-(4-methoxyphenyl)indole
CID 139382452
4-chloro-3-(4-methoxyphenyl)benzonitrile
CID 172914949

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-isocyano-4-(4-methoxyphenyl)pyrrole-2-carbonitrile?
The IUPAC name of 1-tert-butyl-3-isocyano-4-(4-methoxyphenyl)pyrrole-2-carbonitrile (CID 158935225) is 1-tert-butyl-3-isocyano-4-(4-methoxyphenyl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-tert-butyl-3-isocyano-4-(4-methoxyphenyl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-tert-butyl-3-isocyano-4-(4-methoxyphenyl)pyrrole-2-carbonitrile is [C-]#[N+]c1c(-c2ccc(OC)cc2)cn(C(C)(C)C)c1C#N.
What is the InChIKey of 1-tert-butyl-3-isocyano-4-(4-methoxyphenyl)pyrrole-2-carbonitrile?
The InChIKey is BAAONFLRILGICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-17(2,3)20-11-14(16(19-4)15(20)10-18)12-6-8-13(21-5)9-7-12/h6-9,11H,1-3,5H3.
What are the key properties of 1-tert-butyl-3-isocyano-4-(4-methoxyphenyl)pyrrole-2-carbonitrile?
1-tert-butyl-3-isocyano-4-(4-methoxyphenyl)pyrrole-2-carbonitrile has a molecular weight of 279.34 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-isocyano-4-(4-methoxyphenyl)pyrrole-2-carbonitrile is sourced from PubChem (CID 158935225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).