1-methyl-3-[2-(4-nitrophenoxy)ethyl]benzimidazol-2-one

C16H15N3O4 — CID 764469

IUPAC1-methyl-3-[2-(4-nitrophenoxy)ethyl]benzimidazol-2-one
SMILESCn1c(=O)n(CCOc2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C16H15N3O4/c1-17-14-4-2-3-5-15(14)18(16(17)20)10-11-23-13-8-6-12(7-9-13)19(21)22/h2-9H,10-11H2,1H3
InChIKeyPDOVKJMDIGPCKW-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.33
Rot. Bonds5

About 1-methyl-3-[2-(4-nitrophenoxy)ethyl]benzimidazol-2-one

1-methyl-3-[2-(4-nitrophenoxy)ethyl]benzimidazol-2-one (PubChem CID 764469) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is 1-methyl-3-[2-(4-nitrophenoxy)ethyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-methyl-3-[2-(4-nitrophenoxy)ethyl]benzimidazol-2-one
PubChem CID764469
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name1-methyl-3-[2-(4-nitrophenoxy)ethyl]benzimidazol-2-one
SMILESCn1c(=O)n(CCOc2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C16H15N3O4/c1-17-14-4-2-3-5-15(14)18(16(17)20)10-11-23-13-8-6-12(7-9-13)19(21)22/h2-9H,10-11H2,1H3
InChIKeyPDOVKJMDIGPCKW-UHFFFAOYSA-N
XLogP2.33
TPSA79.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Oxiperomide
CID 68634
1-[2-(2-methoxyphenoxy)ethyl]-3-methyl-1,3-dihydro-2H-benzimidazol-2-one
CID 2236694
1-(3-phenoxypropyl)-1,3-dihydro-2H-benzimidazol-2-one
CID 649414
1-(2-phenoxyethyl)-1,3-dihydro-2H-benzimidazol-2-one
CID 3152395
N-[1-methyl-3-(2-phenoxyethyl)-1,3-dihydro-2H-benzimidazol-2-ylidene]propanamide
CID 737590
1-methyl-3-[2-(3-methylphenoxy)ethyl]-1,3-dihydro-2H-benzimidazol-2-one
CID 761918
N-(4-ethoxyphenyl)-4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-3,6-dihydropyridine-1(2H)-carboxamide
CID 3236617
N-(4-ethoxyphenyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 5309355
N-[1-methyl-3-(2-phenoxyethyl)-1,3-dihydro-2H-benzimidazol-2-ylidene]acetamide
CID 827999
1-Ethyl-3-(2-methoxyphenyl)benzimidazol-2-one
CID 126962311
1-methyl-3-[2-(4-methylphenoxy)ethyl]-1,3-dihydro-2H-benzimidazol-2-one
CID 761917
2-(4-nitrophenoxy)-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 888916

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(4-nitrophenoxy)ethyl]benzimidazol-2-one?
The IUPAC name of 1-methyl-3-[2-(4-nitrophenoxy)ethyl]benzimidazol-2-one (CID 764469) is 1-methyl-3-[2-(4-nitrophenoxy)ethyl]benzimidazol-2-one.
What is the SMILES notation for 1-methyl-3-[2-(4-nitrophenoxy)ethyl]benzimidazol-2-one?
The canonical SMILES for 1-methyl-3-[2-(4-nitrophenoxy)ethyl]benzimidazol-2-one is Cn1c(=O)n(CCOc2ccc([N+](=O)[O-])cc2)c2ccccc21.
What is the InChIKey of 1-methyl-3-[2-(4-nitrophenoxy)ethyl]benzimidazol-2-one?
The InChIKey is PDOVKJMDIGPCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c1-17-14-4-2-3-5-15(14)18(16(17)20)10-11-23-13-8-6-12(7-9-13)19(21)22/h2-9H,10-11H2,1H3.
What are the key properties of 1-methyl-3-[2-(4-nitrophenoxy)ethyl]benzimidazol-2-one?
1-methyl-3-[2-(4-nitrophenoxy)ethyl]benzimidazol-2-one has a molecular weight of 313.31 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(4-nitrophenoxy)ethyl]benzimidazol-2-one is sourced from PubChem (CID 764469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).