(5-ethoxycarbonylpyrrol-2-ylidene)methylideneazanide

C8H7N2O2- — CID 86325334

IUPAC(5-ethoxycarbonylpyrrol-2-ylidene)methylideneazanide
SMILESCCOC(=O)C1=NC(=C=[N-])C=C1
InChIInChI=1S/C8H7N2O2/c1-2-12-8(11)7-4-3-6(5-9)10-7/h3-4H,2H2,1H3/q-1
InChIKeyARNPFOUWZIFIKQ-UHFFFAOYSA-N
MW163.16 g/mol
LogP0.68
Rot. Bonds2

About (5-ethoxycarbonylpyrrol-2-ylidene)methylideneazanide

(5-ethoxycarbonylpyrrol-2-ylidene)methylideneazanide (PubChem CID 86325334) has the molecular formula C8H7N2O2- and a molecular weight of 163.16 g/mol. Its IUPAC name is (5-ethoxycarbonylpyrrol-2-ylidene)methylideneazanide.

Molecular Properties

Compound Name(5-ethoxycarbonylpyrrol-2-ylidene)methylideneazanide
PubChem CID86325334
Molecular FormulaC8H7N2O2-
Molecular Weight163.16 g/mol
Exact Mass163.05
IUPAC Name(5-ethoxycarbonylpyrrol-2-ylidene)methylideneazanide
SMILESCCOC(=O)C1=NC(=C=[N-])C=C1
InChIInChI=1S/C8H7N2O2/c1-2-12-8(11)7-4-3-6(5-9)10-7/h3-4H,2H2,1H3/q-1
InChIKeyARNPFOUWZIFIKQ-UHFFFAOYSA-N
XLogP0.68
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.16
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 1,1-dioxo-1,2-thiazole-3-carboxylate
CID 70474629
ethyl (5Z)-5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]pyrrole-2-carboxylate
CID 177199596
tetraethyl pentacene-2,3,9,10-tetracarboxylate
CID 102587612
ethyl cyclopenta[g]indole-2-carboxylate
CID 141077516
bis(diethyl 2-amino-1,3-thiazole-4,5-dicarboxylate);hydrate
CID 139067638
ethyl 3-acetyl-2H-pyrrole-5-carboxylate
CID 158474233
ethyl 2-methyl-4-(methylamino)-1,3-thiazole-5-carboxylate
CID 67428223
diethyl 4-aminopyridine-2,6-dicarboxylate;hydrochloride
CID 137333254
CID 163395737
CID 163395737
diethyl 2-sulfanylideneimidazole-4,5-dicarboxylate
CID 91266565
ethyl 4-methyl-1,2-thiazole-5-carboxylate
CID 154075441
ethyl 2H-tetrazole-5-carboxylate;molecular hydrogen
CID 155716466

Frequently Asked Questions

What is the IUPAC name of (5-ethoxycarbonylpyrrol-2-ylidene)methylideneazanide?
The IUPAC name of (5-ethoxycarbonylpyrrol-2-ylidene)methylideneazanide (CID 86325334) is (5-ethoxycarbonylpyrrol-2-ylidene)methylideneazanide.
What is the SMILES notation for (5-ethoxycarbonylpyrrol-2-ylidene)methylideneazanide?
The canonical SMILES for (5-ethoxycarbonylpyrrol-2-ylidene)methylideneazanide is CCOC(=O)C1=NC(=C=[N-])C=C1.
What is the InChIKey of (5-ethoxycarbonylpyrrol-2-ylidene)methylideneazanide?
The InChIKey is ARNPFOUWZIFIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N2O2/c1-2-12-8(11)7-4-3-6(5-9)10-7/h3-4H,2H2,1H3/q-1.
What are the key properties of (5-ethoxycarbonylpyrrol-2-ylidene)methylideneazanide?
(5-ethoxycarbonylpyrrol-2-ylidene)methylideneazanide has a molecular weight of 163.16 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxycarbonylpyrrol-2-ylidene)methylideneazanide is sourced from PubChem (CID 86325334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).