1-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one

C18H16N2O5 — CID 2918068

IUPAC1-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one
SMILESCN(C)c1ccc(C=CC(=O)c2ccc3c(c2)OCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16N2O5/c1-19(2)14-6-3-12(9-15(14)20(22)23)4-7-16(21)13-5-8-17-18(10-13)25-11-24-17/h3-10H,11H2,1-2H3
InChIKeyGFUCOPPNAHPDHY-UHFFFAOYSA-N
MW340.34 g/mol
LogP3.29
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one

1-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one (PubChem CID 2918068) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one
PubChem CID2918068
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one
SMILESCN(C)c1ccc(C=CC(=O)c2ccc3c(c2)OCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16N2O5/c1-19(2)14-6-3-12(9-15(14)20(22)23)4-7-16(21)13-5-8-17-18(10-13)25-11-24-17/h3-10H,11H2,1-2H3
InChIKeyGFUCOPPNAHPDHY-UHFFFAOYSA-N
XLogP3.29
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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'}

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Related Compounds

(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one
CID 8685327
(E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 6154355
(E)-1-[4-(azepan-1-ylsulfonyl)phenyl]-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one
CID 6218913
3-(1,3-benzodioxol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 2781212
(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 5345192
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 6157122
(E)-1-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)prop-2-en-1-one
CID 27113225
(E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]prop-2-en-1-one
CID 8684909
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19568948
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 4815919
(E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8860351
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8858391

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one (CID 2918068) is 1-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one is CN(C)c1ccc(C=CC(=O)c2ccc3c(c2)OCO3)cc1[N+](=O)[O-].
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one?
The InChIKey is GFUCOPPNAHPDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-19(2)14-6-3-12(9-15(14)20(22)23)4-7-16(21)13-5-8-17-18(10-13)25-11-24-17/h3-10H,11H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one?
1-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one has a molecular weight of 340.34 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one is sourced from PubChem (CID 2918068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).