3-(imidazol-1-ylmethyl)-2-(4-nitrophenyl)chromen-4-one

C19H13N3O4 — CID 11847317

IUPAC3-(imidazol-1-ylmethyl)-2-(4-nitrophenyl)chromen-4-one
SMILESO=c1c(Cn2ccnc2)c(-c2ccc([N+](=O)[O-])cc2)oc2ccccc12
InChIInChI=1S/C19H13N3O4/c23-18-15-3-1-2-4-17(15)26-19(16(18)11-21-10-9-20-12-21)13-5-7-14(8-6-13)22(24)25/h1-10,12H,11H2
InChIKeyQRPSGPSYOIPDIF-UHFFFAOYSA-N
MW347.33 g/mol
LogP3.61
Rot. Bonds4

About 3-(imidazol-1-ylmethyl)-2-(4-nitrophenyl)chromen-4-one

3-(imidazol-1-ylmethyl)-2-(4-nitrophenyl)chromen-4-one (PubChem CID 11847317) has the molecular formula C19H13N3O4 and a molecular weight of 347.33 g/mol. Its IUPAC name is 3-(imidazol-1-ylmethyl)-2-(4-nitrophenyl)chromen-4-one.

Molecular Properties

Compound Name3-(imidazol-1-ylmethyl)-2-(4-nitrophenyl)chromen-4-one
PubChem CID11847317
Molecular FormulaC19H13N3O4
Molecular Weight347.33 g/mol
Exact Mass347.09
IUPAC Name3-(imidazol-1-ylmethyl)-2-(4-nitrophenyl)chromen-4-one
SMILESO=c1c(Cn2ccnc2)c(-c2ccc([N+](=O)[O-])cc2)oc2ccccc12
InChIInChI=1S/C19H13N3O4/c23-18-15-3-1-2-4-17(15)26-19(16(18)11-21-10-9-20-12-21)13-5-7-14(8-6-13)22(24)25/h1-10,12H,11H2
InChIKeyQRPSGPSYOIPDIF-UHFFFAOYSA-N
XLogP3.61
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 ≤ 53.61
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-(imidazol-1-ylmethyl)-2-(4-nitrophenyl)chromen-4-one?
The IUPAC name of 3-(imidazol-1-ylmethyl)-2-(4-nitrophenyl)chromen-4-one (CID 11847317) is 3-(imidazol-1-ylmethyl)-2-(4-nitrophenyl)chromen-4-one.
What is the SMILES notation for 3-(imidazol-1-ylmethyl)-2-(4-nitrophenyl)chromen-4-one?
The canonical SMILES for 3-(imidazol-1-ylmethyl)-2-(4-nitrophenyl)chromen-4-one is O=c1c(Cn2ccnc2)c(-c2ccc([N+](=O)[O-])cc2)oc2ccccc12.
What is the InChIKey of 3-(imidazol-1-ylmethyl)-2-(4-nitrophenyl)chromen-4-one?
The InChIKey is QRPSGPSYOIPDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O4/c23-18-15-3-1-2-4-17(15)26-19(16(18)11-21-10-9-20-12-21)13-5-7-14(8-6-13)22(24)25/h1-10,12H,11H2.
What are the key properties of 3-(imidazol-1-ylmethyl)-2-(4-nitrophenyl)chromen-4-one?
3-(imidazol-1-ylmethyl)-2-(4-nitrophenyl)chromen-4-one has a molecular weight of 347.33 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(imidazol-1-ylmethyl)-2-(4-nitrophenyl)chromen-4-one is sourced from PubChem (CID 11847317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).