2-(1,3-dioxoisoindol-2-yl)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate

C19H14N2O6 — CID 2508390

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H14N2O6/c22-17(10-7-13-5-8-14(9-6-13)21(25)26)27-12-11-20-18(23)15-3-1-2-4-16(15)19(20)24/h1-10H,11-12H2/b10-7+
InChIKeyUJDNZWKBTRVIOU-JXMROGBWSA-N
MW366.33 g/mol
LogP2.45
Rot. Bonds6

About 2-(1,3-dioxoisoindol-2-yl)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate

2-(1,3-dioxoisoindol-2-yl)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 2508390) has the molecular formula C19H14N2O6 and a molecular weight of 366.33 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID2508390
Molecular FormulaC19H14N2O6
Molecular Weight366.33 g/mol
Exact Mass366.09
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H14N2O6/c22-17(10-7-13-5-8-14(9-6-13)21(25)26)27-12-11-20-18(23)15-3-1-2-4-16(15)19(20)24/h1-10H,11-12H2/b10-7+
InChIKeyUJDNZWKBTRVIOU-JXMROGBWSA-N
XLogP2.45
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 2-(1,3-dioxoisoindol-2-yl)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate (CID 2508390) is 2-(1,3-dioxoisoindol-2-yl)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is UJDNZWKBTRVIOU-JXMROGBWSA-N. The full InChI is InChI=1S/C19H14N2O6/c22-17(10-7-13-5-8-14(9-6-13)21(25)26)27-12-11-20-18(23)15-3-1-2-4-16(15)19(20)24/h1-10H,11-12H2/b10-7+.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate?
2-(1,3-dioxoisoindol-2-yl)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 366.33 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2508390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).