3-[(S)-imidazol-1-yl-(4-nitrophenyl)methyl]chromen-4-one

C19H13N3O4 — CID 11595426

IUPAC3-[(S)-imidazol-1-yl-(4-nitrophenyl)methyl]chromen-4-one
SMILESO=c1c([C@H](c2ccc([N+](=O)[O-])cc2)n2ccnc2)coc2ccccc12
InChIInChI=1S/C19H13N3O4/c23-19-15-3-1-2-4-17(15)26-11-16(19)18(21-10-9-20-12-21)13-5-7-14(8-6-13)22(24)25/h1-12,18H/t18-/m0/s1
InChIKeyGQUCRMYPRQVAIK-SFHVURJKSA-N
MW347.33 g/mol
LogP3.54
Rot. Bonds4

About 3-[(S)-imidazol-1-yl-(4-nitrophenyl)methyl]chromen-4-one

3-[(S)-imidazol-1-yl-(4-nitrophenyl)methyl]chromen-4-one (PubChem CID 11595426) has the molecular formula C19H13N3O4 and a molecular weight of 347.33 g/mol. Its IUPAC name is 3-[(S)-imidazol-1-yl-(4-nitrophenyl)methyl]chromen-4-one.

Molecular Properties

Compound Name3-[(S)-imidazol-1-yl-(4-nitrophenyl)methyl]chromen-4-one
PubChem CID11595426
Molecular FormulaC19H13N3O4
Molecular Weight347.33 g/mol
Exact Mass347.09
IUPAC Name3-[(S)-imidazol-1-yl-(4-nitrophenyl)methyl]chromen-4-one
SMILESO=c1c([C@H](c2ccc([N+](=O)[O-])cc2)n2ccnc2)coc2ccccc12
InChIInChI=1S/C19H13N3O4/c23-19-15-3-1-2-4-17(15)26-11-16(19)18(21-10-9-20-12-21)13-5-7-14(8-6-13)22(24)25/h1-12,18H/t18-/m0/s1
InChIKeyGQUCRMYPRQVAIK-SFHVURJKSA-N
XLogP3.54
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 53.54
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 3-[(S)-imidazol-1-yl-(4-nitrophenyl)methyl]chromen-4-one?
The IUPAC name of 3-[(S)-imidazol-1-yl-(4-nitrophenyl)methyl]chromen-4-one (CID 11595426) is 3-[(S)-imidazol-1-yl-(4-nitrophenyl)methyl]chromen-4-one.
What is the SMILES notation for 3-[(S)-imidazol-1-yl-(4-nitrophenyl)methyl]chromen-4-one?
The canonical SMILES for 3-[(S)-imidazol-1-yl-(4-nitrophenyl)methyl]chromen-4-one is O=c1c([C@H](c2ccc([N+](=O)[O-])cc2)n2ccnc2)coc2ccccc12.
What is the InChIKey of 3-[(S)-imidazol-1-yl-(4-nitrophenyl)methyl]chromen-4-one?
The InChIKey is GQUCRMYPRQVAIK-SFHVURJKSA-N. The full InChI is InChI=1S/C19H13N3O4/c23-19-15-3-1-2-4-17(15)26-11-16(19)18(21-10-9-20-12-21)13-5-7-14(8-6-13)22(24)25/h1-12,18H/t18-/m0/s1.
What are the key properties of 3-[(S)-imidazol-1-yl-(4-nitrophenyl)methyl]chromen-4-one?
3-[(S)-imidazol-1-yl-(4-nitrophenyl)methyl]chromen-4-one has a molecular weight of 347.33 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-imidazol-1-yl-(4-nitrophenyl)methyl]chromen-4-one is sourced from PubChem (CID 11595426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).