2-[4-chloro-5-(4-methoxybenzoyl)-1-propan-2-ylpyrrol-2-yl]acetonitrile

C17H17ClN2O2 — CID 21411970

IUPAC2-[4-chloro-5-(4-methoxybenzoyl)-1-propan-2-ylpyrrol-2-yl]acetonitrile
SMILESCOc1ccc(C(=O)c2c(Cl)cc(CC#N)n2C(C)C)cc1
InChIInChI=1S/C17H17ClN2O2/c1-11(2)20-13(8-9-19)10-15(18)16(20)17(21)12-4-6-14(22-3)7-5-12/h4-7,10-11H,8H2,1-3H3
InChIKeyBRDFPIYIKJFHLC-UHFFFAOYSA-N
MW316.79 g/mol
LogP4.03
Rot. Bonds5

About 2-[4-chloro-5-(4-methoxybenzoyl)-1-propan-2-ylpyrrol-2-yl]acetonitrile

2-[4-chloro-5-(4-methoxybenzoyl)-1-propan-2-ylpyrrol-2-yl]acetonitrile (PubChem CID 21411970) has the molecular formula C17H17ClN2O2 and a molecular weight of 316.79 g/mol. Its IUPAC name is 2-[4-chloro-5-(4-methoxybenzoyl)-1-propan-2-ylpyrrol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-chloro-5-(4-methoxybenzoyl)-1-propan-2-ylpyrrol-2-yl]acetonitrile
PubChem CID21411970
Molecular FormulaC17H17ClN2O2
Molecular Weight316.79 g/mol
Exact Mass316.10
IUPAC Name2-[4-chloro-5-(4-methoxybenzoyl)-1-propan-2-ylpyrrol-2-yl]acetonitrile
SMILESCOc1ccc(C(=O)c2c(Cl)cc(CC#N)n2C(C)C)cc1
InChIInChI=1S/C17H17ClN2O2/c1-11(2)20-13(8-9-19)10-15(18)16(20)17(21)12-4-6-14(22-3)7-5-12/h4-7,10-11H,8H2,1-3H3
InChIKeyBRDFPIYIKJFHLC-UHFFFAOYSA-N
XLogP4.03
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-(4-methoxybenzoyl)-1-propan-2-ylpyrrol-2-yl]acetonitrile?
The IUPAC name of 2-[4-chloro-5-(4-methoxybenzoyl)-1-propan-2-ylpyrrol-2-yl]acetonitrile (CID 21411970) is 2-[4-chloro-5-(4-methoxybenzoyl)-1-propan-2-ylpyrrol-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-chloro-5-(4-methoxybenzoyl)-1-propan-2-ylpyrrol-2-yl]acetonitrile?
The canonical SMILES for 2-[4-chloro-5-(4-methoxybenzoyl)-1-propan-2-ylpyrrol-2-yl]acetonitrile is COc1ccc(C(=O)c2c(Cl)cc(CC#N)n2C(C)C)cc1.
What is the InChIKey of 2-[4-chloro-5-(4-methoxybenzoyl)-1-propan-2-ylpyrrol-2-yl]acetonitrile?
The InChIKey is BRDFPIYIKJFHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2/c1-11(2)20-13(8-9-19)10-15(18)16(20)17(21)12-4-6-14(22-3)7-5-12/h4-7,10-11H,8H2,1-3H3.
What are the key properties of 2-[4-chloro-5-(4-methoxybenzoyl)-1-propan-2-ylpyrrol-2-yl]acetonitrile?
2-[4-chloro-5-(4-methoxybenzoyl)-1-propan-2-ylpyrrol-2-yl]acetonitrile has a molecular weight of 316.79 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-(4-methoxybenzoyl)-1-propan-2-ylpyrrol-2-yl]acetonitrile is sourced from PubChem (CID 21411970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).