3-benzyl-2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]methyl]-1H-pyrrole

C19H21Cl2N — CID 152694516

IUPAC3-benzyl-2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]methyl]-1H-pyrrole
SMILESCC1(C)C(C=C(Cl)Cl)C1Cc1[nH]ccc1Cc1ccccc1
InChIInChI=1S/C19H21Cl2N/c1-19(2)15(16(19)12-18(20)21)11-17-14(8-9-22-17)10-13-6-4-3-5-7-13/h3-9,12,15-16,22H,10-11H2,1-2H3
InChIKeyZQGLSUCDKSXHNI-UHFFFAOYSA-N
MW334.29 g/mol
LogP5.74
Rot. Bonds5

About 3-benzyl-2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]methyl]-1H-pyrrole

3-benzyl-2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]methyl]-1H-pyrrole (PubChem CID 152694516) has the molecular formula C19H21Cl2N and a molecular weight of 334.29 g/mol. Its IUPAC name is 3-benzyl-2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]methyl]-1H-pyrrole.

Molecular Properties

Compound Name3-benzyl-2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]methyl]-1H-pyrrole
PubChem CID152694516
Molecular FormulaC19H21Cl2N
Molecular Weight334.29 g/mol
Exact Mass333.11
IUPAC Name3-benzyl-2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]methyl]-1H-pyrrole
SMILESCC1(C)C(C=C(Cl)Cl)C1Cc1[nH]ccc1Cc1ccccc1
InChIInChI=1S/C19H21Cl2N/c1-19(2)15(16(19)12-18(20)21)11-17-14(8-9-22-17)10-13-6-4-3-5-7-13/h3-9,12,15-16,22H,10-11H2,1-2H3
InChIKeyZQGLSUCDKSXHNI-UHFFFAOYSA-N
XLogP5.74
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.29
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]methyl]-1H-pyrrole?
The IUPAC name of 3-benzyl-2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]methyl]-1H-pyrrole (CID 152694516) is 3-benzyl-2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]methyl]-1H-pyrrole.
What is the SMILES notation for 3-benzyl-2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]methyl]-1H-pyrrole?
The canonical SMILES for 3-benzyl-2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]methyl]-1H-pyrrole is CC1(C)C(C=C(Cl)Cl)C1Cc1[nH]ccc1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]methyl]-1H-pyrrole?
The InChIKey is ZQGLSUCDKSXHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N/c1-19(2)15(16(19)12-18(20)21)11-17-14(8-9-22-17)10-13-6-4-3-5-7-13/h3-9,12,15-16,22H,10-11H2,1-2H3.
What are the key properties of 3-benzyl-2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]methyl]-1H-pyrrole?
3-benzyl-2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]methyl]-1H-pyrrole has a molecular weight of 334.29 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]methyl]-1H-pyrrole is sourced from PubChem (CID 152694516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).