(6E)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C14H13N3O3 — CID 46182384

IUPAC(6E)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=CCC2/C(=C\c3cn4c(n3)CCC4)C(=O)N12
InChIInChI=1S/C14H13N3O3/c18-13-9(10-3-4-11(14(19)20)17(10)13)6-8-7-16-5-1-2-12(16)15-8/h4,6-7,10H,1-3,5H2,(H,19,20)/b9-6+
InChIKeyPXHRTRWJNPOHKG-RMKNXTFCSA-N
MW271.28 g/mol
LogP0.80
Rot. Bonds2

About (6E)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(6E)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 46182384) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is (6E)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6E)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID46182384
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name(6E)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=CCC2/C(=C\c3cn4c(n3)CCC4)C(=O)N12
InChIInChI=1S/C14H13N3O3/c18-13-9(10-3-4-11(14(19)20)17(10)13)6-8-7-16-5-1-2-12(16)15-8/h4,6-7,10H,1-3,5H2,(H,19,20)/b9-6+
InChIKeyPXHRTRWJNPOHKG-RMKNXTFCSA-N
XLogP0.80
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6E)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

sodium (6E)-6-[(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 46182338
sodium;hydride;(6E)-7-oxo-6-(5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-ylmethylidene)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 173093047
(5R)-6-(imidazo[1,2-a]quinolin-2-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 90862318
7-oxo-6-[[7-(2-phenylmethoxyethoxy)-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methylidene]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 68553317
(6E)-7-oxo-6-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 46182486
sodium (6E)-7-oxo-6-(5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-ylmethylidene)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59229746
(6E)-6-[(5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 46182439
lithium;6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxylic acid;hydride
CID 174674138
sodium (6E)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]thiazin-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23700850
(5R,6Z)-7-oxo-6-[(1-oxo-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)methylidene]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70012229
sodium;(5R,6Z)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;methane
CID 172873056
(5R,6Z)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11186006

Frequently Asked Questions

What is the IUPAC name of (6E)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (6E)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 46182384) is (6E)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (6E)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (6E)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is O=C(O)C1=CCC2/C(=C\c3cn4c(n3)CCC4)C(=O)N12.
What is the InChIKey of (6E)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is PXHRTRWJNPOHKG-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H13N3O3/c18-13-9(10-3-4-11(14(19)20)17(10)13)6-8-7-16-5-1-2-12(16)15-8/h4,6-7,10H,1-3,5H2,(H,19,20)/b9-6+.
What are the key properties of (6E)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(6E)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 271.28 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 46182384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).