ethane;methyl (4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrole-2-carboxylate

C13H19NO2 — CID 145311762

IUPACethane;methyl (4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrole-2-carboxylate
SMILESC=C/C=c1/cc(C(=O)OC)[nH]/c1=C/C.CC
InChIInChI=1S/C11H13NO2.C2H6/c1-4-6-8-7-10(11(13)14-3)12-9(8)5-2;1-2/h4-7,12H,1H2,2-3H3;1-2H3/b8-6-,9-5+;
InChIKeyUFERDFCMPJOBJS-MWGMOTBOSA-N
MW221.30 g/mol
LogP1.59
Rot. Bonds2

About ethane;methyl (4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrole-2-carboxylate

ethane;methyl (4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrole-2-carboxylate (PubChem CID 145311762) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is ethane;methyl (4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethane;methyl (4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrole-2-carboxylate
PubChem CID145311762
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Nameethane;methyl (4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrole-2-carboxylate
SMILESC=C/C=c1/cc(C(=O)OC)[nH]/c1=C/C.CC
InChIInChI=1S/C11H13NO2.C2H6/c1-4-6-8-7-10(11(13)14-3)12-9(8)5-2;1-2/h4-7,12H,1H2,2-3H3;1-2H3/b8-6-,9-5+;
InChIKeyUFERDFCMPJOBJS-MWGMOTBOSA-N
XLogP1.59
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze ethane;methyl (4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrole-2-carboxylate?
The IUPAC name of ethane;methyl (4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrole-2-carboxylate (CID 145311762) is ethane;methyl (4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethane;methyl (4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethane;methyl (4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrole-2-carboxylate is C=C/C=c1/cc(C(=O)OC)[nH]/c1=C/C.CC.
What is the InChIKey of ethane;methyl (4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrole-2-carboxylate?
The InChIKey is UFERDFCMPJOBJS-MWGMOTBOSA-N. The full InChI is InChI=1S/C11H13NO2.C2H6/c1-4-6-8-7-10(11(13)14-3)12-9(8)5-2;1-2/h4-7,12H,1H2,2-3H3;1-2H3/b8-6-,9-5+;.
What are the key properties of ethane;methyl (4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrole-2-carboxylate?
ethane;methyl (4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrole-2-carboxylate has a molecular weight of 221.30 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 145311762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).