4-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-2-nitrobenzoic acid

C17H13NO6 — CID 89195200

IUPAC4-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-2-nitrobenzoic acid
SMILESO=C(O)c1ccc(/C=C/c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13NO6/c19-17(20)13-5-3-11(9-14(13)18(21)22)1-2-12-4-6-15-16(10-12)24-8-7-23-15/h1-6,9-10H,7-8H2,(H,19,20)/b2-1+
InChIKeyBBSOZPHWWSSYKE-OWOJBTEDSA-N
MW327.29 g/mol
LogP3.23
Rot. Bonds4

About 4-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-2-nitrobenzoic acid

4-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-2-nitrobenzoic acid (PubChem CID 89195200) has the molecular formula C17H13NO6 and a molecular weight of 327.29 g/mol. Its IUPAC name is 4-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-2-nitrobenzoic acid
PubChem CID89195200
Molecular FormulaC17H13NO6
Molecular Weight327.29 g/mol
Exact Mass327.07
IUPAC Name4-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-2-nitrobenzoic acid
SMILESO=C(O)c1ccc(/C=C/c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13NO6/c19-17(20)13-5-3-11(9-14(13)18(21)22)1-2-12-4-6-15-16(10-12)24-8-7-23-15/h1-6,9-10H,7-8H2,(H,19,20)/b2-1+
InChIKeyBBSOZPHWWSSYKE-OWOJBTEDSA-N
XLogP3.23
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-methyl-2-nitrobenzene;6-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine
CID 158871211
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid;hydrochloride
CID 175105253
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 2754504
3-(1,3-benzodioxol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 2781212
5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline;6-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine
CID 91174894
2-nitro-4-(4-phenylbut-1-enyl)benzoic acid
CID 67344513
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2-nitroanilino)ethyl]prop-2-enamide
CID 9278702
4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 169481919
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl chloride
CID 95927945
(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one
CID 8685327
4-carboxy-3-nitrophenolate
CID 54708016

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-2-nitrobenzoic acid?
The IUPAC name of 4-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-2-nitrobenzoic acid (CID 89195200) is 4-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-2-nitrobenzoic acid.
What is the SMILES notation for 4-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-2-nitrobenzoic acid?
The canonical SMILES for 4-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-2-nitrobenzoic acid is O=C(O)c1ccc(/C=C/c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-2-nitrobenzoic acid?
The InChIKey is BBSOZPHWWSSYKE-OWOJBTEDSA-N. The full InChI is InChI=1S/C17H13NO6/c19-17(20)13-5-3-11(9-14(13)18(21)22)1-2-12-4-6-15-16(10-12)24-8-7-23-15/h1-6,9-10H,7-8H2,(H,19,20)/b2-1+.
What are the key properties of 4-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-2-nitrobenzoic acid?
4-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-2-nitrobenzoic acid has a molecular weight of 327.29 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-2-nitrobenzoic acid is sourced from PubChem (CID 89195200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).