1-pyrrol-1-ylpropan-2-yl prop-2-enoate

C10H13NO2 — CID 174599399

IUPAC1-pyrrol-1-ylpropan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)Cn1cccc1
InChIInChI=1S/C10H13NO2/c1-3-10(12)13-9(2)8-11-6-4-5-7-11/h3-7,9H,1,8H2,2H3
InChIKeyDGHIMNOPSRIEDZ-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.61
Rot. Bonds4

About 1-pyrrol-1-ylpropan-2-yl prop-2-enoate

1-pyrrol-1-ylpropan-2-yl prop-2-enoate (PubChem CID 174599399) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 1-pyrrol-1-ylpropan-2-yl prop-2-enoate.

Molecular Properties

Compound Name1-pyrrol-1-ylpropan-2-yl prop-2-enoate
PubChem CID174599399
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name1-pyrrol-1-ylpropan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)Cn1cccc1
InChIInChI=1S/C10H13NO2/c1-3-10(12)13-9(2)8-11-6-4-5-7-11/h3-7,9H,1,8H2,2H3
InChIKeyDGHIMNOPSRIEDZ-UHFFFAOYSA-N
XLogP1.61
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-prop-2-enoyloxyheptan-2-yl prop-2-enoate
CID 58537732
CID 172734708
CID 172734708
5-methylhexan-2-yl prop-2-enoate
CID 151222941
1-dihydroxyphosphanyloxypropan-2-yl prop-2-enoate
CID 151009966
4-methylpent-4-en-2-yl prop-2-enoate
CID 102248237
methane;2-prop-2-enoyloxypropyl prop-2-enoate
CID 161351901
4-prop-2-enoyloxypentanoic acid
CID 87568780
sodium 4-oxobutan-2-yl prop-2-enoate
CID 161109002
5-oxohept-6-en-2-yl prop-2-enoate
CID 23534043
1-acetyloxypropan-2-yl prop-2-enoate
CID 87413306
1-dimethylarsanylethyl prop-2-enoate
CID 87979584
ethyl-methyl-propan-2-yl-(2-prop-2-enoyloxypropyl)azanium bromide
CID 141243009

Frequently Asked Questions

What is the IUPAC name of 1-pyrrol-1-ylpropan-2-yl prop-2-enoate?
The IUPAC name of 1-pyrrol-1-ylpropan-2-yl prop-2-enoate (CID 174599399) is 1-pyrrol-1-ylpropan-2-yl prop-2-enoate.
What is the SMILES notation for 1-pyrrol-1-ylpropan-2-yl prop-2-enoate?
The canonical SMILES for 1-pyrrol-1-ylpropan-2-yl prop-2-enoate is C=CC(=O)OC(C)Cn1cccc1.
What is the InChIKey of 1-pyrrol-1-ylpropan-2-yl prop-2-enoate?
The InChIKey is DGHIMNOPSRIEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-3-10(12)13-9(2)8-11-6-4-5-7-11/h3-7,9H,1,8H2,2H3.
What are the key properties of 1-pyrrol-1-ylpropan-2-yl prop-2-enoate?
1-pyrrol-1-ylpropan-2-yl prop-2-enoate has a molecular weight of 179.22 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrol-1-ylpropan-2-yl prop-2-enoate is sourced from PubChem (CID 174599399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).