(E)-3-(dimethylamino)-1-(5-morpholin-4-yl-2-nitrophenyl)prop-2-en-1-one

C15H19N3O4 — CID 6305584

IUPAC(E)-3-(dimethylamino)-1-(5-morpholin-4-yl-2-nitrophenyl)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1cc(N2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O4/c1-16(2)6-5-15(19)13-11-12(3-4-14(13)18(20)21)17-7-9-22-10-8-17/h3-6,11H,7-10H2,1-2H3/b6-5+
InChIKeyVZKHSJRKJCERIQ-AATRIKPKSA-N
MW305.33 g/mol
LogP1.69
Rot. Bonds5

About (E)-3-(dimethylamino)-1-(5-morpholin-4-yl-2-nitrophenyl)prop-2-en-1-one

(E)-3-(dimethylamino)-1-(5-morpholin-4-yl-2-nitrophenyl)prop-2-en-1-one (PubChem CID 6305584) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-(5-morpholin-4-yl-2-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-(5-morpholin-4-yl-2-nitrophenyl)prop-2-en-1-one
PubChem CID6305584
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name(E)-3-(dimethylamino)-1-(5-morpholin-4-yl-2-nitrophenyl)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1cc(N2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O4/c1-16(2)6-5-15(19)13-11-12(3-4-14(13)18(20)21)17-7-9-22-10-8-17/h3-6,11H,7-10H2,1-2H3/b6-5+
InChIKeyVZKHSJRKJCERIQ-AATRIKPKSA-N
XLogP1.69
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-1-(5-morpholin-4-yl-2-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-(5-morpholin-4-yl-2-nitrophenyl)prop-2-en-1-one (CID 6305584) is (E)-3-(dimethylamino)-1-(5-morpholin-4-yl-2-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-(5-morpholin-4-yl-2-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-(5-morpholin-4-yl-2-nitrophenyl)prop-2-en-1-one is CN(C)/C=C/C(=O)c1cc(N2CCOCC2)ccc1[N+](=O)[O-].
What is the InChIKey of (E)-3-(dimethylamino)-1-(5-morpholin-4-yl-2-nitrophenyl)prop-2-en-1-one?
The InChIKey is VZKHSJRKJCERIQ-AATRIKPKSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-16(2)6-5-15(19)13-11-12(3-4-14(13)18(20)21)17-7-9-22-10-8-17/h3-6,11H,7-10H2,1-2H3/b6-5+.
What are the key properties of (E)-3-(dimethylamino)-1-(5-morpholin-4-yl-2-nitrophenyl)prop-2-en-1-one?
(E)-3-(dimethylamino)-1-(5-morpholin-4-yl-2-nitrophenyl)prop-2-en-1-one has a molecular weight of 305.33 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-(5-morpholin-4-yl-2-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 6305584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).