(4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoate

C19H16N2O7 — CID 15945640

IUPAC(4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoate
SMILESCC(O)C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H16N2O7/c1-11(22)16(20-17(23)14-4-2-3-5-15(14)18(20)24)19(25)28-10-12-6-8-13(9-7-12)21(26)27/h2-9,11,16,22H,10H2,1H3
InChIKeyNUKYLILLNPLJJG-UHFFFAOYSA-N
MW384.34 g/mol
LogP1.68
Rot. Bonds6

About (4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoate

(4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoate (PubChem CID 15945640) has the molecular formula C19H16N2O7 and a molecular weight of 384.34 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoate
PubChem CID15945640
Molecular FormulaC19H16N2O7
Molecular Weight384.34 g/mol
Exact Mass384.10
IUPAC Name(4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoate
SMILESCC(O)C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H16N2O7/c1-11(22)16(20-17(23)14-4-2-3-5-15(14)18(20)24)19(25)28-10-12-6-8-13(9-7-12)21(26)27/h2-9,11,16,22H,10H2,1H3
InChIKeyNUKYLILLNPLJJG-UHFFFAOYSA-N
XLogP1.68
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoate?
The IUPAC name of (4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoate (CID 15945640) is (4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoate?
The canonical SMILES for (4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoate is CC(O)C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoate?
The InChIKey is NUKYLILLNPLJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O7/c1-11(22)16(20-17(23)14-4-2-3-5-15(14)18(20)24)19(25)28-10-12-6-8-13(9-7-12)21(26)27/h2-9,11,16,22H,10H2,1H3.
What are the key properties of (4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoate?
(4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoate has a molecular weight of 384.34 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoate is sourced from PubChem (CID 15945640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).