(Z)-1-cyclopropyl-3-(dimethylamino)-2-phenoxyprop-2-en-1-one

C14H17NO2 — CID 118430455

IUPAC(Z)-1-cyclopropyl-3-(dimethylamino)-2-phenoxyprop-2-en-1-one
SMILESCN(C)/C=C(\Oc1ccccc1)C(=O)C1CC1
InChIInChI=1S/C14H17NO2/c1-15(2)10-13(14(16)11-8-9-11)17-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3/b13-10-
InChIKeyXGGDOHSYZHFKFQ-RAXLEYEMSA-N
MW231.30 g/mol
LogP2.45
Rot. Bonds5

About (Z)-1-cyclopropyl-3-(dimethylamino)-2-phenoxyprop-2-en-1-one

(Z)-1-cyclopropyl-3-(dimethylamino)-2-phenoxyprop-2-en-1-one (PubChem CID 118430455) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is (Z)-1-cyclopropyl-3-(dimethylamino)-2-phenoxyprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-cyclopropyl-3-(dimethylamino)-2-phenoxyprop-2-en-1-one
PubChem CID118430455
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name(Z)-1-cyclopropyl-3-(dimethylamino)-2-phenoxyprop-2-en-1-one
SMILESCN(C)/C=C(\Oc1ccccc1)C(=O)C1CC1
InChIInChI=1S/C14H17NO2/c1-15(2)10-13(14(16)11-8-9-11)17-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3/b13-10-
InChIKeyXGGDOHSYZHFKFQ-RAXLEYEMSA-N
XLogP2.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 12661814
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CID 85442880
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CID 87151618
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CID 139219578
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CID 1486343
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CID 1486346
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Frequently Asked Questions

What is the IUPAC name of (Z)-1-cyclopropyl-3-(dimethylamino)-2-phenoxyprop-2-en-1-one?
The IUPAC name of (Z)-1-cyclopropyl-3-(dimethylamino)-2-phenoxyprop-2-en-1-one (CID 118430455) is (Z)-1-cyclopropyl-3-(dimethylamino)-2-phenoxyprop-2-en-1-one.
What is the SMILES notation for (Z)-1-cyclopropyl-3-(dimethylamino)-2-phenoxyprop-2-en-1-one?
The canonical SMILES for (Z)-1-cyclopropyl-3-(dimethylamino)-2-phenoxyprop-2-en-1-one is CN(C)/C=C(\Oc1ccccc1)C(=O)C1CC1.
What is the InChIKey of (Z)-1-cyclopropyl-3-(dimethylamino)-2-phenoxyprop-2-en-1-one?
The InChIKey is XGGDOHSYZHFKFQ-RAXLEYEMSA-N. The full InChI is InChI=1S/C14H17NO2/c1-15(2)10-13(14(16)11-8-9-11)17-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3/b13-10-.
What are the key properties of (Z)-1-cyclopropyl-3-(dimethylamino)-2-phenoxyprop-2-en-1-one?
(Z)-1-cyclopropyl-3-(dimethylamino)-2-phenoxyprop-2-en-1-one has a molecular weight of 231.30 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-cyclopropyl-3-(dimethylamino)-2-phenoxyprop-2-en-1-one is sourced from PubChem (CID 118430455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).