1-(imidazol-1-ylmethyl)-4-nitroxanthen-9-one

C17H11N3O4 — CID 10853186

IUPAC1-(imidazol-1-ylmethyl)-4-nitroxanthen-9-one
SMILESO=c1c2ccccc2oc2c([N+](=O)[O-])ccc(Cn3ccnc3)c12
InChIInChI=1S/C17H11N3O4/c21-16-12-3-1-2-4-14(12)24-17-13(20(22)23)6-5-11(15(16)17)9-19-8-7-18-10-19/h1-8,10H,9H2
InChIKeyVKGUMSNSPMTJMS-UHFFFAOYSA-N
MW321.29 g/mol
LogP3.10
Rot. Bonds3

About 1-(imidazol-1-ylmethyl)-4-nitroxanthen-9-one

1-(imidazol-1-ylmethyl)-4-nitroxanthen-9-one (PubChem CID 10853186) has the molecular formula C17H11N3O4 and a molecular weight of 321.29 g/mol. Its IUPAC name is 1-(imidazol-1-ylmethyl)-4-nitroxanthen-9-one.

Molecular Properties

Compound Name1-(imidazol-1-ylmethyl)-4-nitroxanthen-9-one
PubChem CID10853186
Molecular FormulaC17H11N3O4
Molecular Weight321.29 g/mol
Exact Mass321.07
IUPAC Name1-(imidazol-1-ylmethyl)-4-nitroxanthen-9-one
SMILESO=c1c2ccccc2oc2c([N+](=O)[O-])ccc(Cn3ccnc3)c12
InChIInChI=1S/C17H11N3O4/c21-16-12-3-1-2-4-14(12)24-17-13(20(22)23)6-5-11(15(16)17)9-19-8-7-18-10-19/h1-8,10H,9H2
InChIKeyVKGUMSNSPMTJMS-UHFFFAOYSA-N
XLogP3.10
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 53.10
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(imidazol-1-ylmethyl)-4-nitroxanthen-9-one?
The IUPAC name of 1-(imidazol-1-ylmethyl)-4-nitroxanthen-9-one (CID 10853186) is 1-(imidazol-1-ylmethyl)-4-nitroxanthen-9-one.
What is the SMILES notation for 1-(imidazol-1-ylmethyl)-4-nitroxanthen-9-one?
The canonical SMILES for 1-(imidazol-1-ylmethyl)-4-nitroxanthen-9-one is O=c1c2ccccc2oc2c([N+](=O)[O-])ccc(Cn3ccnc3)c12.
What is the InChIKey of 1-(imidazol-1-ylmethyl)-4-nitroxanthen-9-one?
The InChIKey is VKGUMSNSPMTJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O4/c21-16-12-3-1-2-4-14(12)24-17-13(20(22)23)6-5-11(15(16)17)9-19-8-7-18-10-19/h1-8,10H,9H2.
What are the key properties of 1-(imidazol-1-ylmethyl)-4-nitroxanthen-9-one?
1-(imidazol-1-ylmethyl)-4-nitroxanthen-9-one has a molecular weight of 321.29 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(imidazol-1-ylmethyl)-4-nitroxanthen-9-one is sourced from PubChem (CID 10853186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).