2-[4-chloro-1-ethyl-5-(4-methoxybenzoyl)pyrrol-2-yl]acetonitrile

C16H15ClN2O2 — CID 21411857

IUPAC2-[4-chloro-1-ethyl-5-(4-methoxybenzoyl)pyrrol-2-yl]acetonitrile
SMILESCCn1c(CC#N)cc(Cl)c1C(=O)c1ccc(OC)cc1
InChIInChI=1S/C16H15ClN2O2/c1-3-19-12(8-9-18)10-14(17)15(19)16(20)11-4-6-13(21-2)7-5-11/h4-7,10H,3,8H2,1-2H3
InChIKeyAUYRNBBPOVCEEM-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.47
Rot. Bonds5

About 2-[4-chloro-1-ethyl-5-(4-methoxybenzoyl)pyrrol-2-yl]acetonitrile

2-[4-chloro-1-ethyl-5-(4-methoxybenzoyl)pyrrol-2-yl]acetonitrile (PubChem CID 21411857) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is 2-[4-chloro-1-ethyl-5-(4-methoxybenzoyl)pyrrol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-chloro-1-ethyl-5-(4-methoxybenzoyl)pyrrol-2-yl]acetonitrile
PubChem CID21411857
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name2-[4-chloro-1-ethyl-5-(4-methoxybenzoyl)pyrrol-2-yl]acetonitrile
SMILESCCn1c(CC#N)cc(Cl)c1C(=O)c1ccc(OC)cc1
InChIInChI=1S/C16H15ClN2O2/c1-3-19-12(8-9-18)10-14(17)15(19)16(20)11-4-6-13(21-2)7-5-11/h4-7,10H,3,8H2,1-2H3
InChIKeyAUYRNBBPOVCEEM-UHFFFAOYSA-N
XLogP3.47
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-1-ethyl-5-(4-methoxybenzoyl)pyrrol-2-yl]acetonitrile?
The IUPAC name of 2-[4-chloro-1-ethyl-5-(4-methoxybenzoyl)pyrrol-2-yl]acetonitrile (CID 21411857) is 2-[4-chloro-1-ethyl-5-(4-methoxybenzoyl)pyrrol-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-chloro-1-ethyl-5-(4-methoxybenzoyl)pyrrol-2-yl]acetonitrile?
The canonical SMILES for 2-[4-chloro-1-ethyl-5-(4-methoxybenzoyl)pyrrol-2-yl]acetonitrile is CCn1c(CC#N)cc(Cl)c1C(=O)c1ccc(OC)cc1.
What is the InChIKey of 2-[4-chloro-1-ethyl-5-(4-methoxybenzoyl)pyrrol-2-yl]acetonitrile?
The InChIKey is AUYRNBBPOVCEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c1-3-19-12(8-9-18)10-14(17)15(19)16(20)11-4-6-13(21-2)7-5-11/h4-7,10H,3,8H2,1-2H3.
What are the key properties of 2-[4-chloro-1-ethyl-5-(4-methoxybenzoyl)pyrrol-2-yl]acetonitrile?
2-[4-chloro-1-ethyl-5-(4-methoxybenzoyl)pyrrol-2-yl]acetonitrile has a molecular weight of 302.76 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-1-ethyl-5-(4-methoxybenzoyl)pyrrol-2-yl]acetonitrile is sourced from PubChem (CID 21411857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).