2-[1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)imidazol-2-yl]ethanamine

C13H14N4O4 — CID 62409820

IUPAC2-[1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)imidazol-2-yl]ethanamine
SMILESNCCc1nccn1-c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C13H14N4O4/c14-2-1-13-15-3-4-16(13)9-7-11-12(21-6-5-20-11)8-10(9)17(18)19/h3-4,7-8H,1-2,5-6,14H2
InChIKeyNAYVBTZPELZQEM-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.05
Rot. Bonds4

About 2-[1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)imidazol-2-yl]ethanamine

2-[1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)imidazol-2-yl]ethanamine (PubChem CID 62409820) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-[1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)imidazol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)imidazol-2-yl]ethanamine
PubChem CID62409820
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name2-[1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)imidazol-2-yl]ethanamine
SMILESNCCc1nccn1-c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C13H14N4O4/c14-2-1-13-15-3-4-16(13)9-7-11-12(21-6-5-20-11)8-10(9)17(18)19/h3-4,7-8H,1-2,5-6,14H2
InChIKeyNAYVBTZPELZQEM-UHFFFAOYSA-N
XLogP1.05
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.05
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 2-[1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)imidazol-2-yl]ethanamine?
The IUPAC name of 2-[1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)imidazol-2-yl]ethanamine (CID 62409820) is 2-[1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)imidazol-2-yl]ethanamine.
What is the SMILES notation for 2-[1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)imidazol-2-yl]ethanamine?
The canonical SMILES for 2-[1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)imidazol-2-yl]ethanamine is NCCc1nccn1-c1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of 2-[1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)imidazol-2-yl]ethanamine?
The InChIKey is NAYVBTZPELZQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c14-2-1-13-15-3-4-16(13)9-7-11-12(21-6-5-20-11)8-10(9)17(18)19/h3-4,7-8H,1-2,5-6,14H2.
What are the key properties of 2-[1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)imidazol-2-yl]ethanamine?
2-[1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)imidazol-2-yl]ethanamine has a molecular weight of 290.28 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)imidazol-2-yl]ethanamine is sourced from PubChem (CID 62409820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).