N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(7-nitrobenzimidazol-1-yl)acetamide

C17H14N4O5 — CID 11256734

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(7-nitrobenzimidazol-1-yl)acetamide
SMILESO=C(Cn1cnc2cccc([N+](=O)[O-])c21)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H14N4O5/c22-16(19-11-4-5-14-15(8-11)26-7-6-25-14)9-20-10-18-12-2-1-3-13(17(12)20)21(23)24/h1-5,8,10H,6-7,9H2,(H,19,22)
InChIKeyKRALNPQNLKHQKW-UHFFFAOYSA-N
MW354.32 g/mol
LogP2.35
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(7-nitrobenzimidazol-1-yl)acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(7-nitrobenzimidazol-1-yl)acetamide (PubChem CID 11256734) has the molecular formula C17H14N4O5 and a molecular weight of 354.32 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(7-nitrobenzimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(7-nitrobenzimidazol-1-yl)acetamide
PubChem CID11256734
Molecular FormulaC17H14N4O5
Molecular Weight354.32 g/mol
Exact Mass354.10
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(7-nitrobenzimidazol-1-yl)acetamide
SMILESO=C(Cn1cnc2cccc([N+](=O)[O-])c21)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H14N4O5/c22-16(19-11-4-5-14-15(8-11)26-7-6-25-14)9-20-10-18-12-2-1-3-13(17(12)20)21(23)24/h1-5,8,10H,6-7,9H2,(H,19,22)
InChIKeyKRALNPQNLKHQKW-UHFFFAOYSA-N
XLogP2.35
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(7-nitrobenzimidazol-1-yl)acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(7-nitrobenzimidazol-1-yl)acetamide (CID 11256734) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(7-nitrobenzimidazol-1-yl)acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(7-nitrobenzimidazol-1-yl)acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(7-nitrobenzimidazol-1-yl)acetamide is O=C(Cn1cnc2cccc([N+](=O)[O-])c21)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(7-nitrobenzimidazol-1-yl)acetamide?
The InChIKey is KRALNPQNLKHQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O5/c22-16(19-11-4-5-14-15(8-11)26-7-6-25-14)9-20-10-18-12-2-1-3-13(17(12)20)21(23)24/h1-5,8,10H,6-7,9H2,(H,19,22).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(7-nitrobenzimidazol-1-yl)acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(7-nitrobenzimidazol-1-yl)acetamide has a molecular weight of 354.32 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(7-nitrobenzimidazol-1-yl)acetamide is sourced from PubChem (CID 11256734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).