3-(4-nitrobenzoyl)-2-(4-nitrophenyl)-7-(1,2,4-triazol-1-yl)chromen-4-one

C24H13N5O7 — CID 134811943

IUPAC3-(4-nitrobenzoyl)-2-(4-nitrophenyl)-7-(1,2,4-triazol-1-yl)chromen-4-one
SMILESO=C(c1ccc([N+](=O)[O-])cc1)c1c(-c2ccc([N+](=O)[O-])cc2)oc2cc(-n3cncn3)ccc2c1=O
InChIInChI=1S/C24H13N5O7/c30-22(14-1-5-16(6-2-14)28(32)33)21-23(31)19-10-9-18(27-13-25-12-26-27)11-20(19)36-24(21)15-3-7-17(8-4-15)29(34)35/h1-13H
InChIKeyQTPKXRVTQUDILZ-UHFFFAOYSA-N
MW483.40 g/mol
LogP4.09
Rot. Bonds6

About 3-(4-nitrobenzoyl)-2-(4-nitrophenyl)-7-(1,2,4-triazol-1-yl)chromen-4-one

3-(4-nitrobenzoyl)-2-(4-nitrophenyl)-7-(1,2,4-triazol-1-yl)chromen-4-one (PubChem CID 134811943) has the molecular formula C24H13N5O7 and a molecular weight of 483.40 g/mol. Its IUPAC name is 3-(4-nitrobenzoyl)-2-(4-nitrophenyl)-7-(1,2,4-triazol-1-yl)chromen-4-one.

Molecular Properties

Compound Name3-(4-nitrobenzoyl)-2-(4-nitrophenyl)-7-(1,2,4-triazol-1-yl)chromen-4-one
PubChem CID134811943
Molecular FormulaC24H13N5O7
Molecular Weight483.40 g/mol
Exact Mass483.08
IUPAC Name3-(4-nitrobenzoyl)-2-(4-nitrophenyl)-7-(1,2,4-triazol-1-yl)chromen-4-one
SMILESO=C(c1ccc([N+](=O)[O-])cc1)c1c(-c2ccc([N+](=O)[O-])cc2)oc2cc(-n3cncn3)ccc2c1=O
InChIInChI=1S/C24H13N5O7/c30-22(14-1-5-16(6-2-14)28(32)33)21-23(31)19-10-9-18(27-13-25-12-26-27)11-20(19)36-24(21)15-3-7-17(8-4-15)29(34)35/h1-13H
InChIKeyQTPKXRVTQUDILZ-UHFFFAOYSA-N
XLogP4.09
TPSA164.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.40
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-(4-nitrobenzoyl)-2-(4-nitrophenyl)-7-(1,2,4-triazol-1-yl)chromen-4-one?
The IUPAC name of 3-(4-nitrobenzoyl)-2-(4-nitrophenyl)-7-(1,2,4-triazol-1-yl)chromen-4-one (CID 134811943) is 3-(4-nitrobenzoyl)-2-(4-nitrophenyl)-7-(1,2,4-triazol-1-yl)chromen-4-one.
What is the SMILES notation for 3-(4-nitrobenzoyl)-2-(4-nitrophenyl)-7-(1,2,4-triazol-1-yl)chromen-4-one?
The canonical SMILES for 3-(4-nitrobenzoyl)-2-(4-nitrophenyl)-7-(1,2,4-triazol-1-yl)chromen-4-one is O=C(c1ccc([N+](=O)[O-])cc1)c1c(-c2ccc([N+](=O)[O-])cc2)oc2cc(-n3cncn3)ccc2c1=O.
What is the InChIKey of 3-(4-nitrobenzoyl)-2-(4-nitrophenyl)-7-(1,2,4-triazol-1-yl)chromen-4-one?
The InChIKey is QTPKXRVTQUDILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13N5O7/c30-22(14-1-5-16(6-2-14)28(32)33)21-23(31)19-10-9-18(27-13-25-12-26-27)11-20(19)36-24(21)15-3-7-17(8-4-15)29(34)35/h1-13H.
What are the key properties of 3-(4-nitrobenzoyl)-2-(4-nitrophenyl)-7-(1,2,4-triazol-1-yl)chromen-4-one?
3-(4-nitrobenzoyl)-2-(4-nitrophenyl)-7-(1,2,4-triazol-1-yl)chromen-4-one has a molecular weight of 483.40 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrobenzoyl)-2-(4-nitrophenyl)-7-(1,2,4-triazol-1-yl)chromen-4-one is sourced from PubChem (CID 134811943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).