2-(4-methyl-3-phenyl-5-propan-2-yl-1H-pyrrol-2-yl)-2-oxoacetyl chloride

C16H16ClNO2 — CID 91250999

IUPAC2-(4-methyl-3-phenyl-5-propan-2-yl-1H-pyrrol-2-yl)-2-oxoacetyl chloride
SMILESCc1c(C(C)C)[nH]c(C(=O)C(=O)Cl)c1-c1ccccc1
InChIInChI=1S/C16H16ClNO2/c1-9(2)13-10(3)12(11-7-5-4-6-8-11)14(18-13)15(19)16(17)20/h4-9,18H,1-3H3
InChIKeyRURBOFOAEBDCDK-UHFFFAOYSA-N
MW289.76 g/mol
LogP4.06
Rot. Bonds4

About 2-(4-methyl-3-phenyl-5-propan-2-yl-1H-pyrrol-2-yl)-2-oxoacetyl chloride

2-(4-methyl-3-phenyl-5-propan-2-yl-1H-pyrrol-2-yl)-2-oxoacetyl chloride (PubChem CID 91250999) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is 2-(4-methyl-3-phenyl-5-propan-2-yl-1H-pyrrol-2-yl)-2-oxoacetyl chloride.

Molecular Properties

Compound Name2-(4-methyl-3-phenyl-5-propan-2-yl-1H-pyrrol-2-yl)-2-oxoacetyl chloride
PubChem CID91250999
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name2-(4-methyl-3-phenyl-5-propan-2-yl-1H-pyrrol-2-yl)-2-oxoacetyl chloride
SMILESCc1c(C(C)C)[nH]c(C(=O)C(=O)Cl)c1-c1ccccc1
InChIInChI=1S/C16H16ClNO2/c1-9(2)13-10(3)12(11-7-5-4-6-8-11)14(18-13)15(19)16(17)20/h4-9,18H,1-3H3
InChIKeyRURBOFOAEBDCDK-UHFFFAOYSA-N
XLogP4.06
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[5-methyl-3-phenyl-4-(propoxymethyl)-1H-pyrrol-2-yl]-2-oxoacetyl chloride
CID 87202679
3,5-dimethyl-4-phenyl-1H-pyrrole-2-carboxylic acid
CID 83640199
1-(2-benzyl-4-phenyl-5-propan-2-yl-1H-pyrrol-3-yl)-2-methylpropan-1-one
CID 53440409
1,3,5-triphenyl-2,4,6-tri(propan-2-yl)benzene
CID 175984465
2-methyl-3-phenyl-1,4-di(propan-2-yl)benzene
CID 154591625
benzyl 4-ethyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylate
CID 21051105
ethyl 3-(4-chlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboxylate
CID 12910346
3-phenyl-4,5-di(propan-2-yl)-1H-phosphole-2-carbonyl chloride
CID 139838781
2-methylpropanoyl chloride;toluene
CID 174958428
3-iodo-4-phenyl-5-propan-2-yl-1H-pyrazole
CID 165452198
5-methyl-6-phenylbenzene-1,2,3,4-tetracarboxylic acid
CID 175443870
2-oxo-2-(2-phenylphenyl)acetyl chloride
CID 87185845

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-3-phenyl-5-propan-2-yl-1H-pyrrol-2-yl)-2-oxoacetyl chloride?
The IUPAC name of 2-(4-methyl-3-phenyl-5-propan-2-yl-1H-pyrrol-2-yl)-2-oxoacetyl chloride (CID 91250999) is 2-(4-methyl-3-phenyl-5-propan-2-yl-1H-pyrrol-2-yl)-2-oxoacetyl chloride.
What is the SMILES notation for 2-(4-methyl-3-phenyl-5-propan-2-yl-1H-pyrrol-2-yl)-2-oxoacetyl chloride?
The canonical SMILES for 2-(4-methyl-3-phenyl-5-propan-2-yl-1H-pyrrol-2-yl)-2-oxoacetyl chloride is Cc1c(C(C)C)[nH]c(C(=O)C(=O)Cl)c1-c1ccccc1.
What is the InChIKey of 2-(4-methyl-3-phenyl-5-propan-2-yl-1H-pyrrol-2-yl)-2-oxoacetyl chloride?
The InChIKey is RURBOFOAEBDCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-9(2)13-10(3)12(11-7-5-4-6-8-11)14(18-13)15(19)16(17)20/h4-9,18H,1-3H3.
What are the key properties of 2-(4-methyl-3-phenyl-5-propan-2-yl-1H-pyrrol-2-yl)-2-oxoacetyl chloride?
2-(4-methyl-3-phenyl-5-propan-2-yl-1H-pyrrol-2-yl)-2-oxoacetyl chloride has a molecular weight of 289.76 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-3-phenyl-5-propan-2-yl-1H-pyrrol-2-yl)-2-oxoacetyl chloride is sourced from PubChem (CID 91250999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).