[4-[[1-(4-chlorophenyl)-1-methyl-3-oxoisoindol-2-yl]methyl]phenyl] nitrate

C22H17ClN2O4 — CID 134463039

IUPAC[4-[[1-(4-chlorophenyl)-1-methyl-3-oxoisoindol-2-yl]methyl]phenyl] nitrate
SMILESCC1(c2ccc(Cl)cc2)c2ccccc2C(=O)N1Cc1ccc(O[N+](=O)[O-])cc1
InChIInChI=1S/C22H17ClN2O4/c1-22(16-8-10-17(23)11-9-16)20-5-3-2-4-19(20)21(26)24(22)14-15-6-12-18(13-7-15)29-25(27)28/h2-13H,14H2,1H3
InChIKeyMEHPGGLNQGIBDS-UHFFFAOYSA-N
MW408.84 g/mol
LogP4.83
Rot. Bonds5

About [4-[[1-(4-chlorophenyl)-1-methyl-3-oxoisoindol-2-yl]methyl]phenyl] nitrate

[4-[[1-(4-chlorophenyl)-1-methyl-3-oxoisoindol-2-yl]methyl]phenyl] nitrate (PubChem CID 134463039) has the molecular formula C22H17ClN2O4 and a molecular weight of 408.84 g/mol. Its IUPAC name is [4-[[1-(4-chlorophenyl)-1-methyl-3-oxoisoindol-2-yl]methyl]phenyl] nitrate.

Molecular Properties

Compound Name[4-[[1-(4-chlorophenyl)-1-methyl-3-oxoisoindol-2-yl]methyl]phenyl] nitrate
PubChem CID134463039
Molecular FormulaC22H17ClN2O4
Molecular Weight408.84 g/mol
Exact Mass408.09
IUPAC Name[4-[[1-(4-chlorophenyl)-1-methyl-3-oxoisoindol-2-yl]methyl]phenyl] nitrate
SMILESCC1(c2ccc(Cl)cc2)c2ccccc2C(=O)N1Cc1ccc(O[N+](=O)[O-])cc1
InChIInChI=1S/C22H17ClN2O4/c1-22(16-8-10-17(23)11-9-16)20-5-3-2-4-19(20)21(26)24(22)14-15-6-12-18(13-7-15)29-25(27)28/h2-13H,14H2,1H3
InChIKeyMEHPGGLNQGIBDS-UHFFFAOYSA-N
XLogP4.83
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [4-[[1-(4-chlorophenyl)-1-methyl-3-oxoisoindol-2-yl]methyl]phenyl] nitrate?
The IUPAC name of [4-[[1-(4-chlorophenyl)-1-methyl-3-oxoisoindol-2-yl]methyl]phenyl] nitrate (CID 134463039) is [4-[[1-(4-chlorophenyl)-1-methyl-3-oxoisoindol-2-yl]methyl]phenyl] nitrate.
What is the SMILES notation for [4-[[1-(4-chlorophenyl)-1-methyl-3-oxoisoindol-2-yl]methyl]phenyl] nitrate?
The canonical SMILES for [4-[[1-(4-chlorophenyl)-1-methyl-3-oxoisoindol-2-yl]methyl]phenyl] nitrate is CC1(c2ccc(Cl)cc2)c2ccccc2C(=O)N1Cc1ccc(O[N+](=O)[O-])cc1.
What is the InChIKey of [4-[[1-(4-chlorophenyl)-1-methyl-3-oxoisoindol-2-yl]methyl]phenyl] nitrate?
The InChIKey is MEHPGGLNQGIBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O4/c1-22(16-8-10-17(23)11-9-16)20-5-3-2-4-19(20)21(26)24(22)14-15-6-12-18(13-7-15)29-25(27)28/h2-13H,14H2,1H3.
What are the key properties of [4-[[1-(4-chlorophenyl)-1-methyl-3-oxoisoindol-2-yl]methyl]phenyl] nitrate?
[4-[[1-(4-chlorophenyl)-1-methyl-3-oxoisoindol-2-yl]methyl]phenyl] nitrate has a molecular weight of 408.84 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(4-chlorophenyl)-1-methyl-3-oxoisoindol-2-yl]methyl]phenyl] nitrate is sourced from PubChem (CID 134463039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).