(2,2-dichloroacetyl)-phenyl-bis(prop-2-enyl)azanium

C14H16Cl2NO+ — CID 54145091

IUPAC(2,2-dichloroacetyl)-phenyl-bis(prop-2-enyl)azanium
SMILESC=CC[N+](CC=C)(C(=O)C(Cl)Cl)c1ccccc1
InChIInChI=1S/C14H16Cl2NO/c1-3-10-17(11-4-2,14(18)13(15)16)12-8-6-5-7-9-12/h3-9,13H,1-2,10-11H2/q+1
InChIKeyYQAPITREHKUMRD-UHFFFAOYSA-N
MW285.19 g/mol
LogP3.70
Rot. Bonds6

About (2,2-dichloroacetyl)-phenyl-bis(prop-2-enyl)azanium

(2,2-dichloroacetyl)-phenyl-bis(prop-2-enyl)azanium (PubChem CID 54145091) has the molecular formula C14H16Cl2NO+ and a molecular weight of 285.19 g/mol. Its IUPAC name is (2,2-dichloroacetyl)-phenyl-bis(prop-2-enyl)azanium.

Molecular Properties

Compound Name(2,2-dichloroacetyl)-phenyl-bis(prop-2-enyl)azanium
PubChem CID54145091
Molecular FormulaC14H16Cl2NO+
Molecular Weight285.19 g/mol
Exact Mass284.06
IUPAC Name(2,2-dichloroacetyl)-phenyl-bis(prop-2-enyl)azanium
SMILESC=CC[N+](CC=C)(C(=O)C(Cl)Cl)c1ccccc1
InChIInChI=1S/C14H16Cl2NO/c1-3-10-17(11-4-2,14(18)13(15)16)12-8-6-5-7-9-12/h3-9,13H,1-2,10-11H2/q+1
InChIKeyYQAPITREHKUMRD-UHFFFAOYSA-N
XLogP3.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(S)-methyl-phenyl-propan-2-yl-prop-2-enylazanium
CID 163299620
dimethyl-phenyl-prop-2-enylazanium acetate
CID 163299639
triphenyl(prop-2-enyl)azanium chloride
CID 68811649
dimethyl-phenyl-prop-2-enylazanium bromide
CID 17388668
[chloro(phenyl)methyl]-dimethyl-prop-2-enylazanium
CID 87644152
N-benzyl-2,2-dichloro-N-prop-2-enylacetamide
CID 10083827
2-chloro-1-phenylhex-5-en-1-one
CID 23321167
azane;3-chloroprop-1-ene;1,2-diphenylethane-1,2-dione
CID 70188941
2,2-diphenylacetic acid;3-prop-2-enoxyprop-1-ene
CID 174460969
chloroform;propan-2-one;styrene
CID 70453221
2-carboxyphenolate;trimethyl(prop-2-enyl)azanium
CID 70450706
N-[2-[phenyl(prop-2-enyl)phosphanyl]acetyl]-N-prop-2-enylprop-2-en-1-amine oxide
CID 87995424

Frequently Asked Questions

What is the IUPAC name of (2,2-dichloroacetyl)-phenyl-bis(prop-2-enyl)azanium?
The IUPAC name of (2,2-dichloroacetyl)-phenyl-bis(prop-2-enyl)azanium (CID 54145091) is (2,2-dichloroacetyl)-phenyl-bis(prop-2-enyl)azanium.
What is the SMILES notation for (2,2-dichloroacetyl)-phenyl-bis(prop-2-enyl)azanium?
The canonical SMILES for (2,2-dichloroacetyl)-phenyl-bis(prop-2-enyl)azanium is C=CC[N+](CC=C)(C(=O)C(Cl)Cl)c1ccccc1.
What is the InChIKey of (2,2-dichloroacetyl)-phenyl-bis(prop-2-enyl)azanium?
The InChIKey is YQAPITREHKUMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2NO/c1-3-10-17(11-4-2,14(18)13(15)16)12-8-6-5-7-9-12/h3-9,13H,1-2,10-11H2/q+1.
What are the key properties of (2,2-dichloroacetyl)-phenyl-bis(prop-2-enyl)azanium?
(2,2-dichloroacetyl)-phenyl-bis(prop-2-enyl)azanium has a molecular weight of 285.19 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dichloroacetyl)-phenyl-bis(prop-2-enyl)azanium is sourced from PubChem (CID 54145091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).