(1-tert-butylpyrrol-3-yl)-phenylmethanone

C15H17NO — CID 15112387

IUPAC(1-tert-butylpyrrol-3-yl)-phenylmethanone
SMILESCC(C)(C)n1ccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C15H17NO/c1-15(2,3)16-10-9-13(11-16)14(17)12-7-5-4-6-8-12/h4-11H,1-3H3
InChIKeyKNPPUDDJIIURQW-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.47
Rot. Bonds2

About (1-tert-butylpyrrol-3-yl)-phenylmethanone

(1-tert-butylpyrrol-3-yl)-phenylmethanone (PubChem CID 15112387) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is (1-tert-butylpyrrol-3-yl)-phenylmethanone.

Molecular Properties

Compound Name(1-tert-butylpyrrol-3-yl)-phenylmethanone
PubChem CID15112387
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name(1-tert-butylpyrrol-3-yl)-phenylmethanone
SMILESCC(C)(C)n1ccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C15H17NO/c1-15(2,3)16-10-9-13(11-16)14(17)12-7-5-4-6-8-12/h4-11H,1-3H3
InChIKeyKNPPUDDJIIURQW-UHFFFAOYSA-N
XLogP3.47
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1-tert-butylpyrrol-3-yl)-phenylmethanone?
The IUPAC name of (1-tert-butylpyrrol-3-yl)-phenylmethanone (CID 15112387) is (1-tert-butylpyrrol-3-yl)-phenylmethanone.
What is the SMILES notation for (1-tert-butylpyrrol-3-yl)-phenylmethanone?
The canonical SMILES for (1-tert-butylpyrrol-3-yl)-phenylmethanone is CC(C)(C)n1ccc(C(=O)c2ccccc2)c1.
What is the InChIKey of (1-tert-butylpyrrol-3-yl)-phenylmethanone?
The InChIKey is KNPPUDDJIIURQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c1-15(2,3)16-10-9-13(11-16)14(17)12-7-5-4-6-8-12/h4-11H,1-3H3.
What are the key properties of (1-tert-butylpyrrol-3-yl)-phenylmethanone?
(1-tert-butylpyrrol-3-yl)-phenylmethanone has a molecular weight of 227.31 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butylpyrrol-3-yl)-phenylmethanone is sourced from PubChem (CID 15112387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).