8-(imidazol-1-ylmethyl)-5-nitrochromen-4-one

C13H9N3O4 — CID 10659706

IUPAC8-(imidazol-1-ylmethyl)-5-nitrochromen-4-one
SMILESO=c1ccoc2c(Cn3ccnc3)ccc([N+](=O)[O-])c12
InChIInChI=1S/C13H9N3O4/c17-11-3-6-20-13-9(7-15-5-4-14-8-15)1-2-10(12(11)13)16(18)19/h1-6,8H,7H2
InChIKeyYKATXTHPSQAGQZ-UHFFFAOYSA-N
MW271.23 g/mol
LogP1.95
Rot. Bonds3

About 8-(imidazol-1-ylmethyl)-5-nitrochromen-4-one

8-(imidazol-1-ylmethyl)-5-nitrochromen-4-one (PubChem CID 10659706) has the molecular formula C13H9N3O4 and a molecular weight of 271.23 g/mol. Its IUPAC name is 8-(imidazol-1-ylmethyl)-5-nitrochromen-4-one.

Molecular Properties

Compound Name8-(imidazol-1-ylmethyl)-5-nitrochromen-4-one
PubChem CID10659706
Molecular FormulaC13H9N3O4
Molecular Weight271.23 g/mol
Exact Mass271.06
IUPAC Name8-(imidazol-1-ylmethyl)-5-nitrochromen-4-one
SMILESO=c1ccoc2c(Cn3ccnc3)ccc([N+](=O)[O-])c12
InChIInChI=1S/C13H9N3O4/c17-11-3-6-20-13-9(7-15-5-4-14-8-15)1-2-10(12(11)13)16(18)19/h1-6,8H,7H2
InChIKeyYKATXTHPSQAGQZ-UHFFFAOYSA-N
XLogP1.95
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 51.95
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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Frequently Asked Questions

What is the IUPAC name of 8-(imidazol-1-ylmethyl)-5-nitrochromen-4-one?
The IUPAC name of 8-(imidazol-1-ylmethyl)-5-nitrochromen-4-one (CID 10659706) is 8-(imidazol-1-ylmethyl)-5-nitrochromen-4-one.
What is the SMILES notation for 8-(imidazol-1-ylmethyl)-5-nitrochromen-4-one?
The canonical SMILES for 8-(imidazol-1-ylmethyl)-5-nitrochromen-4-one is O=c1ccoc2c(Cn3ccnc3)ccc([N+](=O)[O-])c12.
What is the InChIKey of 8-(imidazol-1-ylmethyl)-5-nitrochromen-4-one?
The InChIKey is YKATXTHPSQAGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O4/c17-11-3-6-20-13-9(7-15-5-4-14-8-15)1-2-10(12(11)13)16(18)19/h1-6,8H,7H2.
What are the key properties of 8-(imidazol-1-ylmethyl)-5-nitrochromen-4-one?
8-(imidazol-1-ylmethyl)-5-nitrochromen-4-one has a molecular weight of 271.23 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(imidazol-1-ylmethyl)-5-nitrochromen-4-one is sourced from PubChem (CID 10659706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).