3-(3,5-ditert-butyl-4-nitrosophenyl)-1-(3-methyl-1H-pyrrol-2-yl)propan-1-one

C22H30N2O2 — CID 155000336

IUPAC3-(3,5-ditert-butyl-4-nitrosophenyl)-1-(3-methyl-1H-pyrrol-2-yl)propan-1-one
SMILESCc1cc[nH]c1C(=O)CCc1cc(C(C)(C)C)c(N=O)c(C(C)(C)C)c1
InChIInChI=1S/C22H30N2O2/c1-14-10-11-23-19(14)18(25)9-8-15-12-16(21(2,3)4)20(24-26)17(13-15)22(5,6)7/h10-13,23H,8-9H2,1-7H3
InChIKeyQJHZGLWYOZIVCC-UHFFFAOYSA-N
MW354.49 g/mol
LogP6.13
Rot. Bonds5

About 3-(3,5-ditert-butyl-4-nitrosophenyl)-1-(3-methyl-1H-pyrrol-2-yl)propan-1-one

3-(3,5-ditert-butyl-4-nitrosophenyl)-1-(3-methyl-1H-pyrrol-2-yl)propan-1-one (PubChem CID 155000336) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-nitrosophenyl)-1-(3-methyl-1H-pyrrol-2-yl)propan-1-one.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-nitrosophenyl)-1-(3-methyl-1H-pyrrol-2-yl)propan-1-one
PubChem CID155000336
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name3-(3,5-ditert-butyl-4-nitrosophenyl)-1-(3-methyl-1H-pyrrol-2-yl)propan-1-one
SMILESCc1cc[nH]c1C(=O)CCc1cc(C(C)(C)C)c(N=O)c(C(C)(C)C)c1
InChIInChI=1S/C22H30N2O2/c1-14-10-11-23-19(14)18(25)9-8-15-12-16(21(2,3)4)20(24-26)17(13-15)22(5,6)7/h10-13,23H,8-9H2,1-7H3
InChIKeyQJHZGLWYOZIVCC-UHFFFAOYSA-N
XLogP6.13
TPSA62.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-nitrosophenyl)-1-(3-methyl-1H-pyrrol-2-yl)propan-1-one?
The IUPAC name of 3-(3,5-ditert-butyl-4-nitrosophenyl)-1-(3-methyl-1H-pyrrol-2-yl)propan-1-one (CID 155000336) is 3-(3,5-ditert-butyl-4-nitrosophenyl)-1-(3-methyl-1H-pyrrol-2-yl)propan-1-one.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-nitrosophenyl)-1-(3-methyl-1H-pyrrol-2-yl)propan-1-one?
The canonical SMILES for 3-(3,5-ditert-butyl-4-nitrosophenyl)-1-(3-methyl-1H-pyrrol-2-yl)propan-1-one is Cc1cc[nH]c1C(=O)CCc1cc(C(C)(C)C)c(N=O)c(C(C)(C)C)c1.
What is the InChIKey of 3-(3,5-ditert-butyl-4-nitrosophenyl)-1-(3-methyl-1H-pyrrol-2-yl)propan-1-one?
The InChIKey is QJHZGLWYOZIVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-14-10-11-23-19(14)18(25)9-8-15-12-16(21(2,3)4)20(24-26)17(13-15)22(5,6)7/h10-13,23H,8-9H2,1-7H3.
What are the key properties of 3-(3,5-ditert-butyl-4-nitrosophenyl)-1-(3-methyl-1H-pyrrol-2-yl)propan-1-one?
3-(3,5-ditert-butyl-4-nitrosophenyl)-1-(3-methyl-1H-pyrrol-2-yl)propan-1-one has a molecular weight of 354.49 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-nitrosophenyl)-1-(3-methyl-1H-pyrrol-2-yl)propan-1-one is sourced from PubChem (CID 155000336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).