3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-one

C16H15N3O3 — CID 6858727

IUPAC3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-one
SMILESCOc1cccc(/C=N/n2c(=O)[nH]c3ccccc32)c1OC
InChIInChI=1S/C16H15N3O3/c1-21-14-9-5-6-11(15(14)22-2)10-17-19-13-8-4-3-7-12(13)18-16(19)20/h3-10H,1-2H3,(H,18,20)/b17-10+
InChIKeyORSNRWMFRZFNBY-LICLKQGHSA-N
MW297.31 g/mol
LogP2.23
Rot. Bonds4

About 3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-one

3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-one (PubChem CID 6858727) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-one
PubChem CID6858727
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-one
SMILESCOc1cccc(/C=N/n2c(=O)[nH]c3ccccc32)c1OC
InChIInChI=1S/C16H15N3O3/c1-21-14-9-5-6-11(15(14)22-2)10-17-19-13-8-4-3-7-12(13)18-16(19)20/h3-10H,1-2H3,(H,18,20)/b17-10+
InChIKeyORSNRWMFRZFNBY-LICLKQGHSA-N
XLogP2.23
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-one?
The IUPAC name of 3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-one (CID 6858727) is 3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-one is COc1cccc(/C=N/n2c(=O)[nH]c3ccccc32)c1OC.
What is the InChIKey of 3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-one?
The InChIKey is ORSNRWMFRZFNBY-LICLKQGHSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-21-14-9-5-6-11(15(14)22-2)10-17-19-13-8-4-3-7-12(13)18-16(19)20/h3-10H,1-2H3,(H,18,20)/b17-10+.
What are the key properties of 3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-one?
3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-one has a molecular weight of 297.31 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-one is sourced from PubChem (CID 6858727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).