3-(1,3-benzodioxol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one

C16H11NO5 — CID 2781212

IUPAC3-(1,3-benzodioxol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc2c(c1)OCO2)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H11NO5/c18-14(12-3-1-2-4-13(12)17(19)20)7-5-11-6-8-15-16(9-11)22-10-21-15/h1-9H,10H2
InChIKeyJBPHVKCHXMKECM-UHFFFAOYSA-N
MW297.27 g/mol
LogP3.22
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one

3-(1,3-benzodioxol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one (PubChem CID 2781212) has the molecular formula C16H11NO5 and a molecular weight of 297.27 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one
PubChem CID2781212
Molecular FormulaC16H11NO5
Molecular Weight297.27 g/mol
Exact Mass297.06
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc2c(c1)OCO2)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H11NO5/c18-14(12-3-1-2-4-13(12)17(19)20)7-5-11-6-8-15-16(9-11)22-10-21-15/h1-9H,10H2
InChIKeyJBPHVKCHXMKECM-UHFFFAOYSA-N
XLogP3.22
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 53.22
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'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethylideneamino)-2-nitrobenzamide
CID 693965
1-(6-amino-1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 154605356
1-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one
CID 2918068
methyl (E,2E)-2-(1,3-benzodioxol-5-ylmethylidene)-4-(2-nitrophenyl)but-3-enoate
CID 102498390
(Z)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylprop-2-en-1-one
CID 51663355
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2-nitroanilino)ethyl]prop-2-enamide
CID 9278702
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-chloro-2-nitrophenyl)prop-2-enamide
CID 19168176
3-(1,3-benzodioxol-5-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one
CID 70155296
(E)-3-(2-fluorophenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 19561003
4-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-2-nitrobenzoic acid
CID 89195200
3-(1,3-benzodioxol-5-yl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide
CID 2787554

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one (CID 2781212) is 3-(1,3-benzodioxol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one is O=C(C=Cc1ccc2c(c1)OCO2)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one?
The InChIKey is JBPHVKCHXMKECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5/c18-14(12-3-1-2-4-13(12)17(19)20)7-5-11-6-8-15-16(9-11)22-10-21-15/h1-9H,10H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one?
3-(1,3-benzodioxol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one has a molecular weight of 297.27 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 2781212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).