2-[3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione

C17H10N2O5 — CID 71372646

IUPAC2-[3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione
SMILESC=C(C(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H10N2O5/c1-10(15(20)11-6-8-12(9-7-11)19(23)24)18-16(21)13-4-2-3-5-14(13)17(18)22/h2-9H,1H2
InChIKeyPNGRNZQABTVHDM-UHFFFAOYSA-N
MW322.28 g/mol
LogP2.59
Rot. Bonds4

About 2-[3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione

2-[3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione (PubChem CID 71372646) has the molecular formula C17H10N2O5 and a molecular weight of 322.28 g/mol. Its IUPAC name is 2-[3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione
PubChem CID71372646
Molecular FormulaC17H10N2O5
Molecular Weight322.28 g/mol
Exact Mass322.06
IUPAC Name2-[3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione
SMILESC=C(C(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H10N2O5/c1-10(15(20)11-6-8-12(9-7-11)19(23)24)18-16(21)13-4-2-3-5-14(13)17(18)22/h2-9H,1H2
InChIKeyPNGRNZQABTVHDM-UHFFFAOYSA-N
XLogP2.59
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-nitrobenzamide
CID 3956330
3-(1,3-dioxoisoindol-2-yl)propyl 4-nitrobenzoate
CID 31981429
2-(methylsulfanylmethyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 141489689
2-(4-methylbenzoyl)-3-(4-nitrobenzoyl)naphthalene-1,4-dione
CID 18785316
1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061
2-(2-hydroxy-5-nitrophenyl)isoindole-1,3-dione
CID 132965088
[2-(4-nitrophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 1311205
methyl 2-[(S)-(1,3-dioxoisoindol-2-yl)-(4-nitrophenyl)methyl]prop-2-enoate
CID 132541324
(Z)-2-cyano-N-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-(4-nitrophenyl)prop-2-enamide
CID 54706148
N-(2,3-dioxoindole-1-carbothioyl)-4-nitrobenzamide
CID 155490515
2-hydroxyimino-2-(4-nitrophenyl)-1-phenylethanone
CID 86222058
1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea
CID 3126804

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione (CID 71372646) is 2-[3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione is C=C(C(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione?
The InChIKey is PNGRNZQABTVHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N2O5/c1-10(15(20)11-6-8-12(9-7-11)19(23)24)18-16(21)13-4-2-3-5-14(13)17(18)22/h2-9H,1H2.
What are the key properties of 2-[3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione?
2-[3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione has a molecular weight of 322.28 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 71372646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).