(E)-1-(1-benzoylcyclopropyl)-3-(dimethylamino)prop-2-en-1-one

C15H17NO2 — CID 102597166

IUPAC(E)-1-(1-benzoylcyclopropyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)C1(C(=O)c2ccccc2)CC1
InChIInChI=1S/C15H17NO2/c1-16(2)11-8-13(17)15(9-10-15)14(18)12-6-4-3-5-7-12/h3-8,11H,9-10H2,1-2H3/b11-8+
InChIKeyZYIZAAUNPXRFKQ-DHZHZOJOSA-N
MW243.31 g/mol
LogP2.29
Rot. Bonds5

About (E)-1-(1-benzoylcyclopropyl)-3-(dimethylamino)prop-2-en-1-one

(E)-1-(1-benzoylcyclopropyl)-3-(dimethylamino)prop-2-en-1-one (PubChem CID 102597166) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is (E)-1-(1-benzoylcyclopropyl)-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-benzoylcyclopropyl)-3-(dimethylamino)prop-2-en-1-one
PubChem CID102597166
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name(E)-1-(1-benzoylcyclopropyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)C1(C(=O)c2ccccc2)CC1
InChIInChI=1S/C15H17NO2/c1-16(2)11-8-13(17)15(9-10-15)14(18)12-6-4-3-5-7-12/h3-8,11H,9-10H2,1-2H3/b11-8+
InChIKeyZYIZAAUNPXRFKQ-DHZHZOJOSA-N
XLogP2.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(dimethylamino)-1-(1-phenylcyclohexyl)prop-2-en-1-one
CID 68911149
(1-benzoylcyclooctyl)-phenylmethanone
CID 175521310
(E)-5-(dimethylamino)-2,2-dimethyl-1-phenylpent-4-ene-1,3-dione
CID 70796761
3-(dimethylamino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 737448
1-(4-phenylbenzoyl)cyclopropane-1-carboxylic acid
CID 116920972
(1-fluorocyclopropyl)-phenylmethanone
CID 18983537
2-(dimethylamino)ethenyl benzoate
CID 129240489
[1-(dimethylamino)cyclohexa-2,4-dien-1-yl]-phenylmethanone
CID 154121053
(E)-1-(3-amino-4H-quinolin-3-yl)-3-(dimethylamino)prop-2-en-1-one
CID 68669014
(1E,6E)-1,7-bis(dimethylamino)-4-methyl-4-phenylhepta-1,6-diene-3,5-dione
CID 58704723
(E)-3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one
CID 19807213
3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one
CID 7017237

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-benzoylcyclopropyl)-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-(1-benzoylcyclopropyl)-3-(dimethylamino)prop-2-en-1-one (CID 102597166) is (E)-1-(1-benzoylcyclopropyl)-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-benzoylcyclopropyl)-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-benzoylcyclopropyl)-3-(dimethylamino)prop-2-en-1-one is CN(C)/C=C/C(=O)C1(C(=O)c2ccccc2)CC1.
What is the InChIKey of (E)-1-(1-benzoylcyclopropyl)-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is ZYIZAAUNPXRFKQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H17NO2/c1-16(2)11-8-13(17)15(9-10-15)14(18)12-6-4-3-5-7-12/h3-8,11H,9-10H2,1-2H3/b11-8+.
What are the key properties of (E)-1-(1-benzoylcyclopropyl)-3-(dimethylamino)prop-2-en-1-one?
(E)-1-(1-benzoylcyclopropyl)-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 243.31 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-benzoylcyclopropyl)-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 102597166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).