4-amino-2-[3-(4-nitrophenyl)prop-2-enoyl]isoindole-1,3-dione

C17H11N3O5 — CID 4599769

IUPAC4-amino-2-[3-(4-nitrophenyl)prop-2-enoyl]isoindole-1,3-dione
SMILESNc1cccc2c1C(=O)N(C(=O)C=Cc1ccc([N+](=O)[O-])cc1)C2=O
InChIInChI=1S/C17H11N3O5/c18-13-3-1-2-12-15(13)17(23)19(16(12)22)14(21)9-6-10-4-7-11(8-5-10)20(24)25/h1-9H,18H2
InChIKeyQRQBZQYUFPFUKX-UHFFFAOYSA-N
MW337.29 g/mol
LogP2.01
Rot. Bonds3

About 4-amino-2-[3-(4-nitrophenyl)prop-2-enoyl]isoindole-1,3-dione

4-amino-2-[3-(4-nitrophenyl)prop-2-enoyl]isoindole-1,3-dione (PubChem CID 4599769) has the molecular formula C17H11N3O5 and a molecular weight of 337.29 g/mol. Its IUPAC name is 4-amino-2-[3-(4-nitrophenyl)prop-2-enoyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-[3-(4-nitrophenyl)prop-2-enoyl]isoindole-1,3-dione
PubChem CID4599769
Molecular FormulaC17H11N3O5
Molecular Weight337.29 g/mol
Exact Mass337.07
IUPAC Name4-amino-2-[3-(4-nitrophenyl)prop-2-enoyl]isoindole-1,3-dione
SMILESNc1cccc2c1C(=O)N(C(=O)C=Cc1ccc([N+](=O)[O-])cc1)C2=O
InChIInChI=1S/C17H11N3O5/c18-13-3-1-2-12-15(13)17(23)19(16(12)22)14(21)9-6-10-4-7-11(8-5-10)20(24)25/h1-9H,18H2
InChIKeyQRQBZQYUFPFUKX-UHFFFAOYSA-N
XLogP2.01
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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

4-amino-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]isoindole-1,3-dione
CID 2368481
4-amino-2-[(Z)-but-2-enoyl]isoindole-1,3-dione
CID 97305211
3-(4-nitrophenyl)-1-[4-[3-(4-nitrophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 3609478
4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
CID 5376981
2-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 5341912
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
1,5-bis[2-(4-nitrophenyl)ethenyl]anthracene-9,10-dione
CID 71408520
4-(4-nitrophenyl)-2-oxobut-3-enoic acid
CID 71363247
(E)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 108732758
(E)-3-(4-nitrophenyl)prop-2-enoyl cyanide
CID 20510489
ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride
CID 145020491
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 876741

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[3-(4-nitrophenyl)prop-2-enoyl]isoindole-1,3-dione?
The IUPAC name of 4-amino-2-[3-(4-nitrophenyl)prop-2-enoyl]isoindole-1,3-dione (CID 4599769) is 4-amino-2-[3-(4-nitrophenyl)prop-2-enoyl]isoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-[3-(4-nitrophenyl)prop-2-enoyl]isoindole-1,3-dione?
The canonical SMILES for 4-amino-2-[3-(4-nitrophenyl)prop-2-enoyl]isoindole-1,3-dione is Nc1cccc2c1C(=O)N(C(=O)C=Cc1ccc([N+](=O)[O-])cc1)C2=O.
What is the InChIKey of 4-amino-2-[3-(4-nitrophenyl)prop-2-enoyl]isoindole-1,3-dione?
The InChIKey is QRQBZQYUFPFUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O5/c18-13-3-1-2-12-15(13)17(23)19(16(12)22)14(21)9-6-10-4-7-11(8-5-10)20(24)25/h1-9H,18H2.
What are the key properties of 4-amino-2-[3-(4-nitrophenyl)prop-2-enoyl]isoindole-1,3-dione?
4-amino-2-[3-(4-nitrophenyl)prop-2-enoyl]isoindole-1,3-dione has a molecular weight of 337.29 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[3-(4-nitrophenyl)prop-2-enoyl]isoindole-1,3-dione is sourced from PubChem (CID 4599769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).