(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(2-nitrophenyl)prop-2-en-1-one

C17H15ClN2O3 — CID 19784507

IUPAC(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(2-nitrophenyl)prop-2-en-1-one
SMILESCN(C)/C=C(\C(=O)c1ccc(Cl)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN2O3/c1-19(2)11-15(14-5-3-4-6-16(14)20(22)23)17(21)12-7-9-13(18)10-8-12/h3-11H,1-2H3/b15-11-
InChIKeyQXWULXVFVJJHNR-PTNGSMBKSA-N
MW330.77 g/mol
LogP4.03
Rot. Bonds5

About (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(2-nitrophenyl)prop-2-en-1-one

(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(2-nitrophenyl)prop-2-en-1-one (PubChem CID 19784507) has the molecular formula C17H15ClN2O3 and a molecular weight of 330.77 g/mol. Its IUPAC name is (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(2-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(2-nitrophenyl)prop-2-en-1-one
PubChem CID19784507
Molecular FormulaC17H15ClN2O3
Molecular Weight330.77 g/mol
Exact Mass330.08
IUPAC Name(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(2-nitrophenyl)prop-2-en-1-one
SMILESCN(C)/C=C(\C(=O)c1ccc(Cl)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN2O3/c1-19(2)11-15(14-5-3-4-6-16(14)20(22)23)17(21)12-7-9-13(18)10-8-12/h3-11H,1-2H3/b15-11-
InChIKeyQXWULXVFVJJHNR-PTNGSMBKSA-N
XLogP4.03
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(Z)-3-(dimethylamino)-1-(2-fluorophenyl)-2-(2-nitrophenyl)prop-2-en-1-one
CID 135051647
acetamide;(4-chlorophenyl)-(2-nitrophenyl)methanone
CID 70358542
2-(4-chloro-2-nitrophenyl)-3-(dimethylamino)-1-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 54284844
(Z)-2-(4-chlorophenyl)-3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one
CID 58772861
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-nitrobenzamide
CID 5396796
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
(4-chlorophenyl) 2-nitrobenzoate
CID 914136
[(Z)-[amino-(4-chlorophenyl)methylidene]amino] 2-nitrobenzoate
CID 5343195
(2-amino-5-chlorophenyl)-(2-nitrophenyl)methanone
CID 15908933
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-nitrobenzamide
CID 800221
(Z)-1-(4-chlorophenyl)-2-(2-chloropyrimidin-4-yl)-3-(dimethylamino)prop-2-en-1-one
CID 58641661
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(2-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(2-nitrophenyl)prop-2-en-1-one (CID 19784507) is (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(2-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(2-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(2-nitrophenyl)prop-2-en-1-one is CN(C)/C=C(\C(=O)c1ccc(Cl)cc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(2-nitrophenyl)prop-2-en-1-one?
The InChIKey is QXWULXVFVJJHNR-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H15ClN2O3/c1-19(2)11-15(14-5-3-4-6-16(14)20(22)23)17(21)12-7-9-13(18)10-8-12/h3-11H,1-2H3/b15-11-.
What are the key properties of (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(2-nitrophenyl)prop-2-en-1-one?
(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(2-nitrophenyl)prop-2-en-1-one has a molecular weight of 330.77 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(2-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 19784507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).