(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)thallium

C9H12NO2Tl — CID 10951554

IUPAC(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)thallium
SMILESCCOC(=O)c1[nH]c(C)c([Tl])c1C
InChIInChI=1S/C9H12NO2.Tl/c1-4-12-9(11)8-6(2)5-7(3)10-8;/h10H,4H2,1-3H3;
InChIKeyBRRWDUJBXIFBNU-UHFFFAOYSA-N
MW370.58 g/mol
LogP0.60
Rot. Bonds2

About (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)thallium

(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)thallium (PubChem CID 10951554) has the molecular formula C9H12NO2Tl and a molecular weight of 370.58 g/mol. Its IUPAC name is (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)thallium.

Molecular Properties

Compound Name(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)thallium
PubChem CID10951554
Molecular FormulaC9H12NO2Tl
Molecular Weight370.58 g/mol
Exact Mass371.06
IUPAC Name(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)thallium
SMILESCCOC(=O)c1[nH]c(C)c([Tl])c1C
InChIInChI=1S/C9H12NO2.Tl/c1-4-12-9(11)8-6(2)5-7(3)10-8;/h10H,4H2,1-3H3;
InChIKeyBRRWDUJBXIFBNU-UHFFFAOYSA-N
XLogP0.60
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.58
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)sulfanyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 11451371
CID 171535763
CID 171535763
(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)iminoazanide
CID 134836459
diethyl 5-[4-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-4-oxobutanoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 5079460
ethyl 4-(2-bromoacetyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 20624026
ethyl 4-(4-ethoxy-4-oxobut-1-ynyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 170472155
ethyl 4-(4-amino-4-oxobut-1-ynyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 170473946
ethyl 3,5-dimethyl-4-(3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 86238468
ethyl 4-acetyl-5-(dichloromethyl)-3-methyl-1H-pyrrole-2-carboxylate
CID 44718303
ethyl 4-(1,2-dibromoethenyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 623097
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
(E)-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid
CID 5376882

Frequently Asked Questions

What is the IUPAC name of (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)thallium?
The IUPAC name of (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)thallium (CID 10951554) is (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)thallium.
What is the SMILES notation for (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)thallium?
The canonical SMILES for (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)thallium is CCOC(=O)c1[nH]c(C)c([Tl])c1C.
What is the InChIKey of (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)thallium?
The InChIKey is BRRWDUJBXIFBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NO2.Tl/c1-4-12-9(11)8-6(2)5-7(3)10-8;/h10H,4H2,1-3H3;.
What are the key properties of (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)thallium?
(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)thallium has a molecular weight of 370.58 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)thallium is sourced from PubChem (CID 10951554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).