ethane;ethyl 2-methyl-1H-pyrrole-3-carboxylate

C10H17NO2 — CID 145287449

IUPACethane;ethyl 2-methyl-1H-pyrrole-3-carboxylate
SMILESCC.CCOC(=O)c1cc[nH]c1C
InChIInChI=1S/C8H11NO2.C2H6/c1-3-11-8(10)7-4-5-9-6(7)2;1-2/h4-5,9H,3H2,1-2H3;1-2H3
InChIKeyYPTDJNVCUTZGDN-UHFFFAOYSA-N
MW183.25 g/mol
LogP2.53
Rot. Bonds2

About ethane;ethyl 2-methyl-1H-pyrrole-3-carboxylate

ethane;ethyl 2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 145287449) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is ethane;ethyl 2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 2-methyl-1H-pyrrole-3-carboxylate
PubChem CID145287449
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Nameethane;ethyl 2-methyl-1H-pyrrole-3-carboxylate
SMILESCC.CCOC(=O)c1cc[nH]c1C
InChIInChI=1S/C8H11NO2.C2H6/c1-3-11-8(10)7-4-5-9-6(7)2;1-2/h4-5,9H,3H2,1-2H3;1-2H3
InChIKeyYPTDJNVCUTZGDN-UHFFFAOYSA-N
XLogP2.53
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methylpropyl 2-methyl-1H-pyrrole-3-carboxylate
CID 102035979
ethyl 3-hydroxy-2-oxo-1H-pyridine-4-carboxylate
CID 54697099
ethyl 4-[(2-methyl-1H-pyrrole-3-carbonyl)amino]benzoate
CID 110695822
1-(bromomethyl)-4-fluorobenzene;ethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate;ethyl 2-methyl-1H-pyrrole-3-carboxylate
CID 159738977
ethyl 2-oxo-3-propyl-1H-pyridine-4-carboxylate
CID 151936228
ethyl 2-undecyl-1H-pyrrole-3-carboxylate
CID 11449260
ethyl 2-isothiocyanato-1H-pyrrole-3-carboxylate
CID 86643622
ethyl 6-amino-1H-indole-4-carboxylate
CID 53435938
diethyl 2-methyl-6-oxo-1H-pyridine-3,5-dicarboxylate
CID 754450
(2-ethyl-1H-pyrrol-3-yl)-(2-methyl-1H-pyrrol-3-yl)methanone
CID 163953336
ethyl 7H-pyrrolo[2,3-c]pyridazine-4-carboxylate
CID 172558612
ethyl 4-(iodomethyl)-1H-indole-5-carboxylate
CID 89343822

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethane;ethyl 2-methyl-1H-pyrrole-3-carboxylate (CID 145287449) is ethane;ethyl 2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethane;ethyl 2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethane;ethyl 2-methyl-1H-pyrrole-3-carboxylate is CC.CCOC(=O)c1cc[nH]c1C.
What is the InChIKey of ethane;ethyl 2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is YPTDJNVCUTZGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2.C2H6/c1-3-11-8(10)7-4-5-9-6(7)2;1-2/h4-5,9H,3H2,1-2H3;1-2H3.
What are the key properties of ethane;ethyl 2-methyl-1H-pyrrole-3-carboxylate?
ethane;ethyl 2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 183.25 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 145287449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).