2-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]methyl]-3-methylbenzo[f]benzimidazole-4,9-dione

C20H18N2O2 — CID 10829360

IUPAC2-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]methyl]-3-methylbenzo[f]benzimidazole-4,9-dione
SMILESCn1c(/C=C2\C[C@@H]3CC[C@H]2C3)nc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H18N2O2/c1-22-16(10-13-9-11-6-7-12(13)8-11)21-17-18(22)20(24)15-5-3-2-4-14(15)19(17)23/h2-5,10-12H,6-9H2,1H3/b13-10+/t11-,12+/m1/s1
InChIKeyNOYZQLNJHUCSMA-RSVDQLGHSA-N
MW318.38 g/mol
LogP3.40
Rot. Bonds1

About 2-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]methyl]-3-methylbenzo[f]benzimidazole-4,9-dione

2-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]methyl]-3-methylbenzo[f]benzimidazole-4,9-dione (PubChem CID 10829360) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]methyl]-3-methylbenzo[f]benzimidazole-4,9-dione.

Molecular Properties

Compound Name2-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]methyl]-3-methylbenzo[f]benzimidazole-4,9-dione
PubChem CID10829360
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name2-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]methyl]-3-methylbenzo[f]benzimidazole-4,9-dione
SMILESCn1c(/C=C2\C[C@@H]3CC[C@H]2C3)nc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H18N2O2/c1-22-16(10-13-9-11-6-7-12(13)8-11)21-17-18(22)20(24)15-5-3-2-4-14(15)19(17)23/h2-5,10-12H,6-9H2,1H3/b13-10+/t11-,12+/m1/s1
InChIKeyNOYZQLNJHUCSMA-RSVDQLGHSA-N
XLogP3.40
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Butyl-1-ethyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide
CID 155514000
2-Methyl-1,3-di(propan-2-yl)benzo[f]benzimidazol-3-ium-4,9-dione bromide
CID 155531698
2-Methyl-1-propan-2-yl-3-propylbenzo[f]benzimidazol-3-ium-4,9-dione bromide
CID 155568874
1-Ethyl-2-methyl-1H-naphtho[2,3-d]imidazole-4,9-dione
CID 4082365
2-(Chloromethyl)-1,3-dimethylbenzo[f]benzimidazol-3-ium-4,9-dione
CID 9995582
1,2,3-Trimethylbenzo[f]benzimidazol-3-ium-4,9-dione
CID 20725736
Antibacterial agent 62
CID 163198546
2,3-Dimethyl-1-phenylbenzo[f]benzimidazol-3-ium-4,9-dione
CID 422099
2,3-Dimethyl-1-phenylbenzo[f]benzimidazol-3-ium-4,9-dione iodide
CID 2817749
3-Cyclohexyl-2-methylbenzo[f]benzimidazole-4,9-dione
CID 4065173
1-Hexyl-2-methyl-3-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide
CID 155513222
1-Ethyl-2-methyl-3-propylbenzo[f]benzimidazol-3-ium-4,9-dione bromide
CID 155515412

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]methyl]-3-methylbenzo[f]benzimidazole-4,9-dione?
The IUPAC name of 2-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]methyl]-3-methylbenzo[f]benzimidazole-4,9-dione (CID 10829360) is 2-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]methyl]-3-methylbenzo[f]benzimidazole-4,9-dione.
What is the SMILES notation for 2-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]methyl]-3-methylbenzo[f]benzimidazole-4,9-dione?
The canonical SMILES for 2-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]methyl]-3-methylbenzo[f]benzimidazole-4,9-dione is Cn1c(/C=C2\C[C@@H]3CC[C@H]2C3)nc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]methyl]-3-methylbenzo[f]benzimidazole-4,9-dione?
The InChIKey is NOYZQLNJHUCSMA-RSVDQLGHSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-22-16(10-13-9-11-6-7-12(13)8-11)21-17-18(22)20(24)15-5-3-2-4-14(15)19(17)23/h2-5,10-12H,6-9H2,1H3/b13-10+/t11-,12+/m1/s1.
What are the key properties of 2-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]methyl]-3-methylbenzo[f]benzimidazole-4,9-dione?
2-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]methyl]-3-methylbenzo[f]benzimidazole-4,9-dione has a molecular weight of 318.38 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]methyl]-3-methylbenzo[f]benzimidazole-4,9-dione is sourced from PubChem (CID 10829360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).