ethyl 5-[(Z)-(3,4-dimethyl-5-oxopyrrol-2-ylidene)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate

C16H20N2O3 — CID 13157977

IUPACethyl 5-[(Z)-(3,4-dimethyl-5-oxopyrrol-2-ylidene)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(/C=C2\NC(=O)C(C)=C2C)c(C)c1C
InChIInChI=1S/C16H20N2O3/c1-6-21-16(20)14-10(4)8(2)12(17-14)7-13-9(3)11(5)15(19)18-13/h7,17H,6H2,1-5H3,(H,18,19)/b13-7-
InChIKeyGUCYASXCHCBLQN-QPEQYQDCSA-N
MW288.35 g/mol
LogP2.62
Rot. Bonds3

About ethyl 5-[(Z)-(3,4-dimethyl-5-oxopyrrol-2-ylidene)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate

ethyl 5-[(Z)-(3,4-dimethyl-5-oxopyrrol-2-ylidene)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 13157977) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is ethyl 5-[(Z)-(3,4-dimethyl-5-oxopyrrol-2-ylidene)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(Z)-(3,4-dimethyl-5-oxopyrrol-2-ylidene)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID13157977
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Nameethyl 5-[(Z)-(3,4-dimethyl-5-oxopyrrol-2-ylidene)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(/C=C2\NC(=O)C(C)=C2C)c(C)c1C
InChIInChI=1S/C16H20N2O3/c1-6-21-16(20)14-10(4)8(2)12(17-14)7-13-9(3)11(5)15(19)18-13/h7,17H,6H2,1-5H3,(H,18,19)/b13-7-
InChIKeyGUCYASXCHCBLQN-QPEQYQDCSA-N
XLogP2.62
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(Z)-(3,4-dimethyl-5-oxopyrrol-2-ylidene)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-[(Z)-(3,4-dimethyl-5-oxopyrrol-2-ylidene)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate (CID 13157977) is ethyl 5-[(Z)-(3,4-dimethyl-5-oxopyrrol-2-ylidene)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(Z)-(3,4-dimethyl-5-oxopyrrol-2-ylidene)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-[(Z)-(3,4-dimethyl-5-oxopyrrol-2-ylidene)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(/C=C2\NC(=O)C(C)=C2C)c(C)c1C.
What is the InChIKey of ethyl 5-[(Z)-(3,4-dimethyl-5-oxopyrrol-2-ylidene)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is GUCYASXCHCBLQN-QPEQYQDCSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-6-21-16(20)14-10(4)8(2)12(17-14)7-13-9(3)11(5)15(19)18-13/h7,17H,6H2,1-5H3,(H,18,19)/b13-7-.
What are the key properties of ethyl 5-[(Z)-(3,4-dimethyl-5-oxopyrrol-2-ylidene)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 5-[(Z)-(3,4-dimethyl-5-oxopyrrol-2-ylidene)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(Z)-(3,4-dimethyl-5-oxopyrrol-2-ylidene)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 13157977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).