4-[4-[3-(3-nitrophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C24H18N2O5 — CID 2913388

IUPAC4-[4-[3-(3-nitrophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)c1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIInChI=1S/C24H18N2O5/c27-20(11-4-14-2-1-3-19(12-14)26(30)31)15-7-9-18(10-8-15)25-23(28)21-16-5-6-17(13-16)22(21)24(25)29/h1-12,16-17,21-22H,13H2
InChIKeyXHPVOVSMENZZPI-UHFFFAOYSA-N
MW414.42 g/mol
LogP3.80
Rot. Bonds5

About 4-[4-[3-(3-nitrophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[4-[3-(3-nitrophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 2913388) has the molecular formula C24H18N2O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is 4-[4-[3-(3-nitrophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[4-[3-(3-nitrophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID2913388
Molecular FormulaC24H18N2O5
Molecular Weight414.42 g/mol
Exact Mass414.12
IUPAC Name4-[4-[3-(3-nitrophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)c1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIInChI=1S/C24H18N2O5/c27-20(11-4-14-2-1-3-19(12-14)26(30)31)15-7-9-18(10-8-15)25-23(28)21-16-5-6-17(13-16)22(21)24(25)29/h1-12,16-17,21-22H,13H2
InChIKeyXHPVOVSMENZZPI-UHFFFAOYSA-N
XLogP3.80
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

(1R,2R,6S,7R)-4-[3-[(Z)-3-[3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-3-oxoprop-1-enyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 129431846
(1S,2S,6S,7S)-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306191
4-[3-[(E)-3-phenylprop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5340673
(1R,2S,6R,7R)-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98095959
(Z)-N-(2,4-dinitrophenyl)-3-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]prop-2-enamide
CID 25251218
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350
(E)-3-[3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]prop-2-enoate
CID 18389506
(1S,2S,6S,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11870018
(1R,2R,6R,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98420145
1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5097117
(Z)-1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 92959069
(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 122399973

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(3-nitrophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[4-[3-(3-nitrophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 2913388) is 4-[4-[3-(3-nitrophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[4-[3-(3-nitrophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[4-[3-(3-nitrophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C(C=Cc1cccc([N+](=O)[O-])c1)c1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1.
What is the InChIKey of 4-[4-[3-(3-nitrophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is XHPVOVSMENZZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O5/c27-20(11-4-14-2-1-3-19(12-14)26(30)31)15-7-9-18(10-8-15)25-23(28)21-16-5-6-17(13-16)22(21)24(25)29/h1-12,16-17,21-22H,13H2.
What are the key properties of 4-[4-[3-(3-nitrophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[4-[3-(3-nitrophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 414.42 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(3-nitrophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 2913388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).