3-(diethylamino)-1-(2-methoxy-5-nitrophenyl)prop-2-en-1-one

C14H18N2O4 — CID 69494925

IUPAC3-(diethylamino)-1-(2-methoxy-5-nitrophenyl)prop-2-en-1-one
SMILESCCN(C=CC(=O)c1cc([N+](=O)[O-])ccc1OC)CC
InChIInChI=1S/C14H18N2O4/c1-4-15(5-2)9-8-13(17)12-10-11(16(18)19)6-7-14(12)20-3/h6-10H,4-5H2,1-3H3
InChIKeyQOOCYLVJTSDNSV-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.64
Rot. Bonds7

About 3-(diethylamino)-1-(2-methoxy-5-nitrophenyl)prop-2-en-1-one

3-(diethylamino)-1-(2-methoxy-5-nitrophenyl)prop-2-en-1-one (PubChem CID 69494925) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-(diethylamino)-1-(2-methoxy-5-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(diethylamino)-1-(2-methoxy-5-nitrophenyl)prop-2-en-1-one
PubChem CID69494925
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name3-(diethylamino)-1-(2-methoxy-5-nitrophenyl)prop-2-en-1-one
SMILESCCN(C=CC(=O)c1cc([N+](=O)[O-])ccc1OC)CC
InChIInChI=1S/C14H18N2O4/c1-4-15(5-2)9-8-13(17)12-10-11(16(18)19)6-7-14(12)20-3/h6-10H,4-5H2,1-3H3
InChIKeyQOOCYLVJTSDNSV-UHFFFAOYSA-N
XLogP2.64
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.64
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-ethyl-2-methoxy-N-methyl-5-nitrobenzamide
CID 134005734
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
methyl 2-[(2-methoxy-5-nitrobenzoyl)-methylamino]acetate
CID 43407682
(E)-3-(2,4-dinitrophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 90228050
N-[4-(diethylamino)phenyl]-2-methoxy-5-nitrobenzamide
CID 46410238
N'-hydroxy-2-methoxy-5-nitrobenzenecarboximidamide
CID 76934973
2-[cyclopropyl-(2-methoxy-5-nitrobenzoyl)amino]acetic acid
CID 60826876
propan-2-yl 2-methoxy-5-nitrobenzoate
CID 112722997
N-[4-(diethylsulfamoyl)phenyl]-2-methoxy-5-nitrobenzamide
CID 9203751
N-(2-hydroxy-2-methylpropyl)-2-methoxy-N-methyl-5-nitrobenzamide
CID 79290778
prop-2-ynyl 2-methoxy-5-nitrobenzoate
CID 51289589
2-methoxy-5-nitro-N-prop-2-ynylbenzamide
CID 18110111

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-1-(2-methoxy-5-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 3-(diethylamino)-1-(2-methoxy-5-nitrophenyl)prop-2-en-1-one (CID 69494925) is 3-(diethylamino)-1-(2-methoxy-5-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(diethylamino)-1-(2-methoxy-5-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 3-(diethylamino)-1-(2-methoxy-5-nitrophenyl)prop-2-en-1-one is CCN(C=CC(=O)c1cc([N+](=O)[O-])ccc1OC)CC.
What is the InChIKey of 3-(diethylamino)-1-(2-methoxy-5-nitrophenyl)prop-2-en-1-one?
The InChIKey is QOOCYLVJTSDNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-4-15(5-2)9-8-13(17)12-10-11(16(18)19)6-7-14(12)20-3/h6-10H,4-5H2,1-3H3.
What are the key properties of 3-(diethylamino)-1-(2-methoxy-5-nitrophenyl)prop-2-en-1-one?
3-(diethylamino)-1-(2-methoxy-5-nitrophenyl)prop-2-en-1-one has a molecular weight of 278.31 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-1-(2-methoxy-5-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 69494925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).