(3R)-3-[(E)-2-(4-nitrophenyl)ethenyl]-3,4-dihydroisochromen-1-one

C17H13NO4 — CID 7055609

IUPAC(3R)-3-[(E)-2-(4-nitrophenyl)ethenyl]-3,4-dihydroisochromen-1-one
SMILESO=C1O[C@@H](/C=C/c2ccc([N+](=O)[O-])cc2)Cc2ccccc21
InChIInChI=1S/C17H13NO4/c19-17-16-4-2-1-3-13(16)11-15(22-17)10-7-12-5-8-14(9-6-12)18(20)21/h1-10,15H,11H2/b10-7+/t15-/m0/s1
InChIKeyTVJIWJQSYXWXMR-VSGCLNPGSA-N
MW295.29 g/mol
LogP3.39
Rot. Bonds3

About (3R)-3-[(E)-2-(4-nitrophenyl)ethenyl]-3,4-dihydroisochromen-1-one

(3R)-3-[(E)-2-(4-nitrophenyl)ethenyl]-3,4-dihydroisochromen-1-one (PubChem CID 7055609) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is (3R)-3-[(E)-2-(4-nitrophenyl)ethenyl]-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3R)-3-[(E)-2-(4-nitrophenyl)ethenyl]-3,4-dihydroisochromen-1-one
PubChem CID7055609
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name(3R)-3-[(E)-2-(4-nitrophenyl)ethenyl]-3,4-dihydroisochromen-1-one
SMILESO=C1O[C@@H](/C=C/c2ccc([N+](=O)[O-])cc2)Cc2ccccc21
InChIInChI=1S/C17H13NO4/c19-17-16-4-2-1-3-13(16)11-15(22-17)10-7-12-5-8-14(9-6-12)18(20)21/h1-10,15H,11H2/b10-7+/t15-/m0/s1
InChIKeyTVJIWJQSYXWXMR-VSGCLNPGSA-N
XLogP3.39
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one
CID 162808864
(3R)-N-(4-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7172705
(3S)-6-methoxy-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one
CID 162809905
1-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 101089692
(3E)-3-[(4-nitrophenyl)methylidene]-1-benzofuran-2-one
CID 14203214
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-phenylbenzene
CID 6242844
1-nitro-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene
CID 6258529
2-[(E)-2-phenylethenyl]-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
CID 101138704
9,10-bis[(E)-2-(4-nitrophenyl)ethenyl]anthracene
CID 15074034
1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
CID 6177872
4-[2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 67151593
1,5-bis[2-(4-nitrophenyl)ethenyl]anthracene-9,10-dione
CID 71408520

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(E)-2-(4-nitrophenyl)ethenyl]-3,4-dihydroisochromen-1-one?
The IUPAC name of (3R)-3-[(E)-2-(4-nitrophenyl)ethenyl]-3,4-dihydroisochromen-1-one (CID 7055609) is (3R)-3-[(E)-2-(4-nitrophenyl)ethenyl]-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3R)-3-[(E)-2-(4-nitrophenyl)ethenyl]-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3R)-3-[(E)-2-(4-nitrophenyl)ethenyl]-3,4-dihydroisochromen-1-one is O=C1O[C@@H](/C=C/c2ccc([N+](=O)[O-])cc2)Cc2ccccc21.
What is the InChIKey of (3R)-3-[(E)-2-(4-nitrophenyl)ethenyl]-3,4-dihydroisochromen-1-one?
The InChIKey is TVJIWJQSYXWXMR-VSGCLNPGSA-N. The full InChI is InChI=1S/C17H13NO4/c19-17-16-4-2-1-3-13(16)11-15(22-17)10-7-12-5-8-14(9-6-12)18(20)21/h1-10,15H,11H2/b10-7+/t15-/m0/s1.
What are the key properties of (3R)-3-[(E)-2-(4-nitrophenyl)ethenyl]-3,4-dihydroisochromen-1-one?
(3R)-3-[(E)-2-(4-nitrophenyl)ethenyl]-3,4-dihydroisochromen-1-one has a molecular weight of 295.29 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(E)-2-(4-nitrophenyl)ethenyl]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 7055609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).