methyl 2-[(1,3-dioxoisoindol-2-yl)-(4-nitrophenyl)methyl]prop-2-enoate

C19H14N2O6 — CID 23655864

IUPACmethyl 2-[(1,3-dioxoisoindol-2-yl)-(4-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(c1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H14N2O6/c1-11(19(24)27-2)16(12-7-9-13(10-8-12)21(25)26)20-17(22)14-5-3-4-6-15(14)18(20)23/h3-10,16H,1H2,2H3
InChIKeyFHIWKPWRZWTGLZ-UHFFFAOYSA-N
MW366.33 g/mol
LogP2.66
Rot. Bonds5

About methyl 2-[(1,3-dioxoisoindol-2-yl)-(4-nitrophenyl)methyl]prop-2-enoate

methyl 2-[(1,3-dioxoisoindol-2-yl)-(4-nitrophenyl)methyl]prop-2-enoate (PubChem CID 23655864) has the molecular formula C19H14N2O6 and a molecular weight of 366.33 g/mol. Its IUPAC name is methyl 2-[(1,3-dioxoisoindol-2-yl)-(4-nitrophenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(1,3-dioxoisoindol-2-yl)-(4-nitrophenyl)methyl]prop-2-enoate
PubChem CID23655864
Molecular FormulaC19H14N2O6
Molecular Weight366.33 g/mol
Exact Mass366.09
IUPAC Namemethyl 2-[(1,3-dioxoisoindol-2-yl)-(4-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(c1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H14N2O6/c1-11(19(24)27-2)16(12-7-9-13(10-8-12)21(25)26)20-17(22)14-5-3-4-6-15(14)18(20)23/h3-10,16H,1H2,2H3
InChIKeyFHIWKPWRZWTGLZ-UHFFFAOYSA-N
XLogP2.66
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 52.66
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 methyl 2-[(1,3-dioxoisoindol-2-yl)-(4-nitrophenyl)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[(1,3-dioxoisoindol-2-yl)-(4-nitrophenyl)methyl]prop-2-enoate (CID 23655864) is methyl 2-[(1,3-dioxoisoindol-2-yl)-(4-nitrophenyl)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(1,3-dioxoisoindol-2-yl)-(4-nitrophenyl)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(1,3-dioxoisoindol-2-yl)-(4-nitrophenyl)methyl]prop-2-enoate is C=C(C(=O)OC)C(c1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 2-[(1,3-dioxoisoindol-2-yl)-(4-nitrophenyl)methyl]prop-2-enoate?
The InChIKey is FHIWKPWRZWTGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O6/c1-11(19(24)27-2)16(12-7-9-13(10-8-12)21(25)26)20-17(22)14-5-3-4-6-15(14)18(20)23/h3-10,16H,1H2,2H3.
What are the key properties of methyl 2-[(1,3-dioxoisoindol-2-yl)-(4-nitrophenyl)methyl]prop-2-enoate?
methyl 2-[(1,3-dioxoisoindol-2-yl)-(4-nitrophenyl)methyl]prop-2-enoate has a molecular weight of 366.33 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1,3-dioxoisoindol-2-yl)-(4-nitrophenyl)methyl]prop-2-enoate is sourced from PubChem (CID 23655864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).