[1-(4-methoxyphenyl)-6,8-dinitro-[1,2,4]triazolo[3,4-a]isoindol-5-yl]-phenylmethanone

C23H15N5O6 — CID 101011910

IUPAC[1-(4-methoxyphenyl)-6,8-dinitro-[1,2,4]triazolo[3,4-a]isoindol-5-yl]-phenylmethanone
SMILESCOc1ccc(-n2ncn3c(C(=O)c4ccccc4)c4c([N+](=O)[O-])cc([N+](=O)[O-])cc4c23)cc1
InChIInChI=1S/C23H15N5O6/c1-34-17-9-7-15(8-10-17)26-23-18-11-16(27(30)31)12-19(28(32)33)20(18)21(25(23)13-24-26)22(29)14-5-3-2-4-6-14/h2-13H,1H3
InChIKeyFKERQJXYEWVCJW-UHFFFAOYSA-N
MW457.40 g/mol
LogP4.33
Rot. Bonds6

About [1-(4-methoxyphenyl)-6,8-dinitro-[1,2,4]triazolo[3,4-a]isoindol-5-yl]-phenylmethanone

[1-(4-methoxyphenyl)-6,8-dinitro-[1,2,4]triazolo[3,4-a]isoindol-5-yl]-phenylmethanone (PubChem CID 101011910) has the molecular formula C23H15N5O6 and a molecular weight of 457.40 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-6,8-dinitro-[1,2,4]triazolo[3,4-a]isoindol-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-6,8-dinitro-[1,2,4]triazolo[3,4-a]isoindol-5-yl]-phenylmethanone
PubChem CID101011910
Molecular FormulaC23H15N5O6
Molecular Weight457.40 g/mol
Exact Mass457.10
IUPAC Name[1-(4-methoxyphenyl)-6,8-dinitro-[1,2,4]triazolo[3,4-a]isoindol-5-yl]-phenylmethanone
SMILESCOc1ccc(-n2ncn3c(C(=O)c4ccccc4)c4c([N+](=O)[O-])cc([N+](=O)[O-])cc4c23)cc1
InChIInChI=1S/C23H15N5O6/c1-34-17-9-7-15(8-10-17)26-23-18-11-16(27(30)31)12-19(28(32)33)20(18)21(25(23)13-24-26)22(29)14-5-3-2-4-6-14/h2-13H,1H3
InChIKeyFKERQJXYEWVCJW-UHFFFAOYSA-N
XLogP4.33
TPSA134.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [1-(4-methoxyphenyl)-6,8-dinitro-[1,2,4]triazolo[3,4-a]isoindol-5-yl]-phenylmethanone?
The IUPAC name of [1-(4-methoxyphenyl)-6,8-dinitro-[1,2,4]triazolo[3,4-a]isoindol-5-yl]-phenylmethanone (CID 101011910) is [1-(4-methoxyphenyl)-6,8-dinitro-[1,2,4]triazolo[3,4-a]isoindol-5-yl]-phenylmethanone.
What is the SMILES notation for [1-(4-methoxyphenyl)-6,8-dinitro-[1,2,4]triazolo[3,4-a]isoindol-5-yl]-phenylmethanone?
The canonical SMILES for [1-(4-methoxyphenyl)-6,8-dinitro-[1,2,4]triazolo[3,4-a]isoindol-5-yl]-phenylmethanone is COc1ccc(-n2ncn3c(C(=O)c4ccccc4)c4c([N+](=O)[O-])cc([N+](=O)[O-])cc4c23)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)-6,8-dinitro-[1,2,4]triazolo[3,4-a]isoindol-5-yl]-phenylmethanone?
The InChIKey is FKERQJXYEWVCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N5O6/c1-34-17-9-7-15(8-10-17)26-23-18-11-16(27(30)31)12-19(28(32)33)20(18)21(25(23)13-24-26)22(29)14-5-3-2-4-6-14/h2-13H,1H3.
What are the key properties of [1-(4-methoxyphenyl)-6,8-dinitro-[1,2,4]triazolo[3,4-a]isoindol-5-yl]-phenylmethanone?
[1-(4-methoxyphenyl)-6,8-dinitro-[1,2,4]triazolo[3,4-a]isoindol-5-yl]-phenylmethanone has a molecular weight of 457.40 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-6,8-dinitro-[1,2,4]triazolo[3,4-a]isoindol-5-yl]-phenylmethanone is sourced from PubChem (CID 101011910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).