2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]ethyl carbamate

C12H17ClN2O3 — CID 83203189

IUPAC2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]ethyl carbamate
SMILESCc1cc(C(=O)C(C)Cl)c(C)n1CCOC(N)=O
InChIInChI=1S/C12H17ClN2O3/c1-7-6-10(11(16)8(2)13)9(3)15(7)4-5-18-12(14)17/h6,8H,4-5H2,1-3H3,(H2,14,17)
InChIKeyOEILOWMUMWALEJ-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.01
Rot. Bonds5

About 2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]ethyl carbamate

2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]ethyl carbamate (PubChem CID 83203189) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is 2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]ethyl carbamate.

Molecular Properties

Compound Name2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]ethyl carbamate
PubChem CID83203189
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]ethyl carbamate
SMILESCc1cc(C(=O)C(C)Cl)c(C)n1CCOC(N)=O
InChIInChI=1S/C12H17ClN2O3/c1-7-6-10(11(16)8(2)13)9(3)15(7)4-5-18-12(14)17/h6,8H,4-5H2,1-3H3,(H2,14,17)
InChIKeyOEILOWMUMWALEJ-UHFFFAOYSA-N
XLogP2.01
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylbutyl)pyrrol-3-yl]propan-1-one
CID 113494203
2-chloro-1-[2,5-dimethyl-1-(3-methylbut-2-enyl)pyrrol-3-yl]propan-1-one
CID 106188032
2-chloro-1-[2,5-dimethyl-1-(3-phenylpropyl)pyrrol-3-yl]propan-1-one
CID 60906504
2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]-N-propan-2-ylacetamide
CID 43568043
2-chloro-1-[1-(cyclopentylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43371272
2-chloro-1-[2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrol-3-yl]propan-1-one
CID 60904098
2-chloro-1-[2,5-dimethyl-1-[(1-methylcyclopentyl)methyl]pyrrol-3-yl]propan-1-one
CID 63830494
2-bromo-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]butan-1-one
CID 116791161
2-chloro-1-[2,5-dimethyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrol-3-yl]propan-1-one
CID 106038781
2-chloro-1-[1-[(1,4-dimethylpiperidin-4-yl)methyl]-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 107164891
2-chloro-1-[2,5-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]pyrrol-3-yl]propan-1-one
CID 62990054
2-chloro-1-[1-[(3-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43145781

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]ethyl carbamate?
The IUPAC name of 2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]ethyl carbamate (CID 83203189) is 2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]ethyl carbamate.
What is the SMILES notation for 2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]ethyl carbamate?
The canonical SMILES for 2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]ethyl carbamate is Cc1cc(C(=O)C(C)Cl)c(C)n1CCOC(N)=O.
What is the InChIKey of 2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]ethyl carbamate?
The InChIKey is OEILOWMUMWALEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-7-6-10(11(16)8(2)13)9(3)15(7)4-5-18-12(14)17/h6,8H,4-5H2,1-3H3,(H2,14,17).
What are the key properties of 2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]ethyl carbamate?
2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]ethyl carbamate has a molecular weight of 272.73 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]ethyl carbamate is sourced from PubChem (CID 83203189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).