4-(imidazol-1-ylmethyl)-3-nitroxanthen-9-one

C17H11N3O4 — CID 46867417

IUPAC4-(imidazol-1-ylmethyl)-3-nitroxanthen-9-one
SMILESO=c1c2ccccc2oc2c(Cn3ccnc3)c([N+](=O)[O-])ccc12
InChIInChI=1S/C17H11N3O4/c21-16-11-3-1-2-4-15(11)24-17-12(16)5-6-14(20(22)23)13(17)9-19-8-7-18-10-19/h1-8,10H,9H2
InChIKeySRBZAHSXFAWSRK-UHFFFAOYSA-N
MW321.29 g/mol
LogP3.10
Rot. Bonds3

About 4-(imidazol-1-ylmethyl)-3-nitroxanthen-9-one

4-(imidazol-1-ylmethyl)-3-nitroxanthen-9-one (PubChem CID 46867417) has the molecular formula C17H11N3O4 and a molecular weight of 321.29 g/mol. Its IUPAC name is 4-(imidazol-1-ylmethyl)-3-nitroxanthen-9-one.

Molecular Properties

Compound Name4-(imidazol-1-ylmethyl)-3-nitroxanthen-9-one
PubChem CID46867417
Molecular FormulaC17H11N3O4
Molecular Weight321.29 g/mol
Exact Mass321.07
IUPAC Name4-(imidazol-1-ylmethyl)-3-nitroxanthen-9-one
SMILESO=c1c2ccccc2oc2c(Cn3ccnc3)c([N+](=O)[O-])ccc12
InChIInChI=1S/C17H11N3O4/c21-16-11-3-1-2-4-15(11)24-17-12(16)5-6-14(20(22)23)13(17)9-19-8-7-18-10-19/h1-8,10H,9H2
InChIKeySRBZAHSXFAWSRK-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 4-(imidazol-1-ylmethyl)-3-nitroxanthen-9-one?
The IUPAC name of 4-(imidazol-1-ylmethyl)-3-nitroxanthen-9-one (CID 46867417) is 4-(imidazol-1-ylmethyl)-3-nitroxanthen-9-one.
What is the SMILES notation for 4-(imidazol-1-ylmethyl)-3-nitroxanthen-9-one?
The canonical SMILES for 4-(imidazol-1-ylmethyl)-3-nitroxanthen-9-one is O=c1c2ccccc2oc2c(Cn3ccnc3)c([N+](=O)[O-])ccc12.
What is the InChIKey of 4-(imidazol-1-ylmethyl)-3-nitroxanthen-9-one?
The InChIKey is SRBZAHSXFAWSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O4/c21-16-11-3-1-2-4-15(11)24-17-12(16)5-6-14(20(22)23)13(17)9-19-8-7-18-10-19/h1-8,10H,9H2.
What are the key properties of 4-(imidazol-1-ylmethyl)-3-nitroxanthen-9-one?
4-(imidazol-1-ylmethyl)-3-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 4-(imidazol-1-ylmethyl)-3-nitroxanthen-9-one is sourced from PubChem (CID 46867417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).