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

C17H11N3O4 — CID 2238

IUPAC4-(imidazol-1-ylmethyl)-1-nitroxanthen-9-one
SMILESO=c1c2ccccc2oc2c(Cn3ccnc3)ccc([N+](=O)[O-])c12
InChIInChI=1S/C17H11N3O4/c21-16-12-3-1-2-4-14(12)24-17-11(9-19-8-7-18-10-19)5-6-13(15(16)17)20(22)23/h1-8,10H,9H2
InChIKeyJLTNBMDVMUSXHQ-UHFFFAOYSA-N
MW321.29 g/mol
LogP3.10
Rot. Bonds3

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

4-(imidazol-1-ylmethyl)-1-nitroxanthen-9-one (PubChem CID 2238) has the molecular formula C17H11N3O4 and a molecular weight of 321.29 g/mol. Its IUPAC name is 4-(imidazol-1-ylmethyl)-1-nitroxanthen-9-one.

Molecular Properties

Compound Name4-(imidazol-1-ylmethyl)-1-nitroxanthen-9-one
PubChem CID2238
Molecular FormulaC17H11N3O4
Molecular Weight321.29 g/mol
Exact Mass321.07
IUPAC Name4-(imidazol-1-ylmethyl)-1-nitroxanthen-9-one
SMILESO=c1c2ccccc2oc2c(Cn3ccnc3)ccc([N+](=O)[O-])c12
InChIInChI=1S/C17H11N3O4/c21-16-12-3-1-2-4-14(12)24-17-11(9-19-8-7-18-10-19)5-6-13(15(16)17)20(22)23/h1-8,10H,9H2
InChIKeyJLTNBMDVMUSXHQ-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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Related Compounds

1-Imidazol-1-ylmethyl-4-nitro-xanthen-9-one
CID 10853186
3-[(S)-1H-imidazol-1-yl(4-nitrophenyl)methyl]-4H-chromen-4-one
CID 11595426
3-[(R)-1H-imidazol-1-yl(4-nitrophenyl)methyl]-4H-chromen-4-one
CID 11667385
3-((1H-imidazol-1-yl)methyl)-7-methoxy-2-(4-nitrophenyl)-4H-chromen-4-one
CID 11847169
3-((1H-imidazol-1-yl)methyl)-2-(4-nitrophenyl)-4H-chromen-4-one
CID 11847317
4-Imidazol-1-ylmethyl-2-nitroxanthen-9-one
CID 46867416
4-Imidazol-1-ylmethylxanthen-9-one
CID 46867542
2-Imidazol-1-ylmethylxanthen-9-one
CID 46867544
8-Imidazol-1-ylmethyl-5-nitro-chromen-4-one
CID 10659706
4-Imidazol-1-ylmethyl-3-nitroxanthen-9-one
CID 46867417
3-(3-Imidazol-1-ylpropylamino)xanthen-9-one
CID 24794286
3-[Imidazol-1-yl-(4-nitro-phenyl)-methyl]-chromen-4-one
CID 44569291

Frequently Asked Questions

What is the IUPAC name of 4-(imidazol-1-ylmethyl)-1-nitroxanthen-9-one?
The IUPAC name of 4-(imidazol-1-ylmethyl)-1-nitroxanthen-9-one (CID 2238) is 4-(imidazol-1-ylmethyl)-1-nitroxanthen-9-one.
What is the SMILES notation for 4-(imidazol-1-ylmethyl)-1-nitroxanthen-9-one?
The canonical SMILES for 4-(imidazol-1-ylmethyl)-1-nitroxanthen-9-one is O=c1c2ccccc2oc2c(Cn3ccnc3)ccc([N+](=O)[O-])c12.
What is the InChIKey of 4-(imidazol-1-ylmethyl)-1-nitroxanthen-9-one?
The InChIKey is JLTNBMDVMUSXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O4/c21-16-12-3-1-2-4-14(12)24-17-11(9-19-8-7-18-10-19)5-6-13(15(16)17)20(22)23/h1-8,10H,9H2.
What are the key properties of 4-(imidazol-1-ylmethyl)-1-nitroxanthen-9-one?
4-(imidazol-1-ylmethyl)-1-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)-1-nitroxanthen-9-one is sourced from PubChem (CID 2238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).