5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one

C16H14N4O5 — CID 3258918

IUPAC5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
SMILESCCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O
InChIInChI=1S/C16H14N4O5/c1-2-25-14-7-11(20(23)24)5-9(15(14)21)8-17-10-3-4-12-13(6-10)19-16(22)18-12/h3-8,21H,2H2,1H3,(H2,18,19,22)/b17-8+
InChIKeyXZZBFZBMJYZVMC-CAOOACKPSA-N
MW342.31 g/mol
LogP2.62
Rot. Bonds5

About 5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one

5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 3258918) has the molecular formula C16H14N4O5 and a molecular weight of 342.31 g/mol. Its IUPAC name is 5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
PubChem CID3258918
Molecular FormulaC16H14N4O5
Molecular Weight342.31 g/mol
Exact Mass342.10
IUPAC Name5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
SMILESCCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O
InChIInChI=1S/C16H14N4O5/c1-2-25-14-7-11(20(23)24)5-9(15(14)21)8-17-10-3-4-12-13(6-10)19-16(22)18-12/h3-8,21H,2H2,1H3,(H2,18,19,22)/b17-8+
InChIKeyXZZBFZBMJYZVMC-CAOOACKPSA-N
XLogP2.62
TPSA133.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 3291118
N-[4-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]propanamide
CID 3623782
5-[(2-chloro-5-nitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 3100348
2-(1H-indazol-5-yliminomethyl)-6-methoxy-4-nitrophenol
CID 3116012
3-[3-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]chromen-2-one
CID 1098469
2-ethoxy-6-[[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
CID 1048656
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 135643368
2-(4-bromo-2-nitrophenoxy)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135613874
2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-ethoxy-4-nitrophenol
CID 135810571
2-ethoxy-6-[[4-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol
CID 4585781
2-ethoxy-6-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol
CID 135840612
2-(2,5-dimethylphenoxy)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 3854518

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one (CID 3258918) is 5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one is CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O.
What is the InChIKey of 5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is XZZBFZBMJYZVMC-CAOOACKPSA-N. The full InChI is InChI=1S/C16H14N4O5/c1-2-25-14-7-11(20(23)24)5-9(15(14)21)8-17-10-3-4-12-13(6-10)19-16(22)18-12/h3-8,21H,2H2,1H3,(H2,18,19,22)/b17-8+.
What are the key properties of 5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one?
5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 342.31 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 3258918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).