cyclohexa-2,5-diene-1,4-dione;4H-pyrrolo[1,2-a]benzimidazole

C16H12N2O2 — CID 22245976

IUPACcyclohexa-2,5-diene-1,4-dione;4H-pyrrolo[1,2-a]benzimidazole
SMILESO=C1C=CC(=O)C=C1.c1ccc2c(c1)[nH]c1cccn12
InChIInChI=1S/C10H8N2.C6H4O2/c1-2-5-9-8(4-1)11-10-6-3-7-12(9)10;7-5-1-2-6(8)4-3-5/h1-7,11H;1-4H
InChIKeyPWIKPGCNJWHHLE-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.67
Rot. Bonds

About cyclohexa-2,5-diene-1,4-dione;4H-pyrrolo[1,2-a]benzimidazole

cyclohexa-2,5-diene-1,4-dione;4H-pyrrolo[1,2-a]benzimidazole (PubChem CID 22245976) has the molecular formula C16H12N2O2 and a molecular weight of 264.28 g/mol. Its IUPAC name is cyclohexa-2,5-diene-1,4-dione;4H-pyrrolo[1,2-a]benzimidazole.

Molecular Properties

Compound Namecyclohexa-2,5-diene-1,4-dione;4H-pyrrolo[1,2-a]benzimidazole
PubChem CID22245976
Molecular FormulaC16H12N2O2
Molecular Weight264.28 g/mol
Exact Mass264.09
IUPAC Namecyclohexa-2,5-diene-1,4-dione;4H-pyrrolo[1,2-a]benzimidazole
SMILESO=C1C=CC(=O)C=C1.c1ccc2c(c1)[nH]c1cccn12
InChIInChI=1S/C10H8N2.C6H4O2/c1-2-5-9-8(4-1)11-10-6-3-7-12(9)10;7-5-1-2-6(8)4-3-5/h1-7,11H;1-4H
InChIKeyPWIKPGCNJWHHLE-UHFFFAOYSA-N
XLogP2.67
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-5H-pyrrolo[1,2-a]quinoxalin-4-one
CID 175861879
4H-imidazo[1,2-a]benzimidazole;dihydrobromide
CID 162316103
methyl 7-cyano-4H-pyrrolo[1,2-a]benzimidazole-6-carboxylate
CID 70229624
(4-oxo-5H-pyrrolo[1,2-a]quinoxalin-7-yl)azanium chloride
CID 110187058
1,8,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,12,14,16-heptaen-9-one
CID 155808210
3-oxo-2H-imidazo[1,5-a]pyridine-1-sulfonamide
CID 137437060
4-oxo-5H-pyrrolo[1,2-a]quinoxaline-2-carboxylic acid
CID 82618520
4-oxo-5H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 59587752
9-bromo-5H-isoindolo[2,1-a]quinoxalin-6-one
CID 102436027
4-amino-1H-quinoxaline-2,3-dione;hydrochloride
CID 139677932
3-sulfanyl-1H-benzimidazole-2-thione
CID 141193397
8-methoxy-5H-pyrrolo[1,2-a]quinoxalin-4-one
CID 24970539

Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,5-diene-1,4-dione;4H-pyrrolo[1,2-a]benzimidazole?
The IUPAC name of cyclohexa-2,5-diene-1,4-dione;4H-pyrrolo[1,2-a]benzimidazole (CID 22245976) is cyclohexa-2,5-diene-1,4-dione;4H-pyrrolo[1,2-a]benzimidazole.
What is the SMILES notation for cyclohexa-2,5-diene-1,4-dione;4H-pyrrolo[1,2-a]benzimidazole?
The canonical SMILES for cyclohexa-2,5-diene-1,4-dione;4H-pyrrolo[1,2-a]benzimidazole is O=C1C=CC(=O)C=C1.c1ccc2c(c1)[nH]c1cccn12.
What is the InChIKey of cyclohexa-2,5-diene-1,4-dione;4H-pyrrolo[1,2-a]benzimidazole?
The InChIKey is PWIKPGCNJWHHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2.C6H4O2/c1-2-5-9-8(4-1)11-10-6-3-7-12(9)10;7-5-1-2-6(8)4-3-5/h1-7,11H;1-4H.
What are the key properties of cyclohexa-2,5-diene-1,4-dione;4H-pyrrolo[1,2-a]benzimidazole?
cyclohexa-2,5-diene-1,4-dione;4H-pyrrolo[1,2-a]benzimidazole has a molecular weight of 264.28 g/mol, XLogP of 2.67, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,5-diene-1,4-dione;4H-pyrrolo[1,2-a]benzimidazole is sourced from PubChem (CID 22245976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).