ethane;methyl 1H-pyrrole-3-carboxylate

C8H13NO2 — CID 169144888

IUPACethane;methyl 1H-pyrrole-3-carboxylate
SMILESCC.COC(=O)c1cc[nH]c1
InChIInChI=1S/C6H7NO2.C2H6/c1-9-6(8)5-2-3-7-4-5;1-2/h2-4,7H,1H3;1-2H3
InChIKeyVIKMOFUTMUHROX-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.83
Rot. Bonds1

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

ethane;methyl 1H-pyrrole-3-carboxylate (PubChem CID 169144888) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is ethane;methyl 1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 1H-pyrrole-3-carboxylate
PubChem CID169144888
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Nameethane;methyl 1H-pyrrole-3-carboxylate
SMILESCC.COC(=O)c1cc[nH]c1
InChIInChI=1S/C6H7NO2.C2H6/c1-9-6(8)5-2-3-7-4-5;1-2/h2-4,7H,1H3;1-2H3
InChIKeyVIKMOFUTMUHROX-UHFFFAOYSA-N
XLogP1.83
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

dimethyl 2-(1H-pyrrole-3-carbonylamino)benzene-1,4-dicarboxylate
CID 110691213
methyl 4-(1H-pyrrole-3-carbonyl)pyridine-3-carboxylate
CID 15488513
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
ethane;methoxymethane;methyl benzoate
CID 90999424
1H-pyrrole-3-carboxamide;hydrochloride
CID 57435535
formaldehyde;1H-pyrrole-3-carboxylic acid
CID 174260520
bis(1H-pyrrole-3-carbonyl)phosphanyl-(1H-pyrrol-3-yl)methanone
CID 57159288
2-methyl-2-(methylamino)-1-(1H-pyrrol-3-yl)propan-1-one
CID 116918724
tert-butyl hypochlorite;methyl 2-chloro-5-methyl-1H-pyrrole-3-carboxylate;methyl 5-chloro-1H-pyrrole-3-carboxylate;methyl 1H-pyrrole-3-carboxylate
CID 157257721
methyl 4-[(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)amino]benzoate
CID 136849882
methyl 3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzoate
CID 19360296
1H-pyrrol-3-yl-(2,4,5-trimethoxyphenyl)methanone
CID 55231177

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 1H-pyrrole-3-carboxylate?
The IUPAC name of ethane;methyl 1H-pyrrole-3-carboxylate (CID 169144888) is ethane;methyl 1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethane;methyl 1H-pyrrole-3-carboxylate?
The canonical SMILES for ethane;methyl 1H-pyrrole-3-carboxylate is CC.COC(=O)c1cc[nH]c1.
What is the InChIKey of ethane;methyl 1H-pyrrole-3-carboxylate?
The InChIKey is VIKMOFUTMUHROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2.C2H6/c1-9-6(8)5-2-3-7-4-5;1-2/h2-4,7H,1H3;1-2H3.
What are the key properties of ethane;methyl 1H-pyrrole-3-carboxylate?
ethane;methyl 1H-pyrrole-3-carboxylate has a molecular weight of 155.20 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 1H-pyrrole-3-carboxylate is sourced from PubChem (CID 169144888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).