(Z)-1-(3-chlorophenyl)hex-3-ene-2,5-dione

C12H11ClO2 — CID 11379072

IUPAC(Z)-1-(3-chlorophenyl)hex-3-ene-2,5-dione
SMILESCC(=O)/C=C\C(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C12H11ClO2/c1-9(14)5-6-12(15)8-10-3-2-4-11(13)7-10/h2-7H,8H2,1H3/b6-5-
InChIKeyWEGGNDBKLGRWBS-WAYWQWQTSA-N
MW222.67 g/mol
LogP2.60
Rot. Bonds4

About (Z)-1-(3-chlorophenyl)hex-3-ene-2,5-dione

(Z)-1-(3-chlorophenyl)hex-3-ene-2,5-dione (PubChem CID 11379072) has the molecular formula C12H11ClO2 and a molecular weight of 222.67 g/mol. Its IUPAC name is (Z)-1-(3-chlorophenyl)hex-3-ene-2,5-dione.

Molecular Properties

Compound Name(Z)-1-(3-chlorophenyl)hex-3-ene-2,5-dione
PubChem CID11379072
Molecular FormulaC12H11ClO2
Molecular Weight222.67 g/mol
Exact Mass222.04
IUPAC Name(Z)-1-(3-chlorophenyl)hex-3-ene-2,5-dione
SMILESCC(=O)/C=C\C(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C12H11ClO2/c1-9(14)5-6-12(15)8-10-3-2-4-11(13)7-10/h2-7H,8H2,1H3/b6-5-
InChIKeyWEGGNDBKLGRWBS-WAYWQWQTSA-N
XLogP2.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3-chlorophenyl)pent-3-en-2-one
CID 103453403
1-(3-chlorophenyl)propan-2-one
CID 2734097
1-(3-chlorophenyl)-4-ethylhex-3-en-2-one
CID 103458839
1-(3-chlorophenyl)-3,3-dimethylbutan-2-one
CID 59128725
[5-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] dihydrogen phosphate
CID 58387375
N-[2-[(3-chlorophenyl)methyl]prop-2-enyl]-N-methylacetamide
CID 91452440
disodium;[5-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] phosphate
CID 58387374
acetic acid;(3-chlorophenyl)methanamine
CID 174881740
1-chloro-3-[(2E,4Z)-2-methylhepta-2,4-dienyl]benzene
CID 144850681
3-(3-chlorophenyl)-1,1,1-trifluoropropan-2-one
CID 15113984
(E)-1,5-bis(3-chlorophenyl)pent-1-en-3-one
CID 56957405
1-[(3-chlorophenyl)methyl-methylamino]propan-2-one
CID 60650818

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(3-chlorophenyl)hex-3-ene-2,5-dione?
The IUPAC name of (Z)-1-(3-chlorophenyl)hex-3-ene-2,5-dione (CID 11379072) is (Z)-1-(3-chlorophenyl)hex-3-ene-2,5-dione.
What is the SMILES notation for (Z)-1-(3-chlorophenyl)hex-3-ene-2,5-dione?
The canonical SMILES for (Z)-1-(3-chlorophenyl)hex-3-ene-2,5-dione is CC(=O)/C=C\C(=O)Cc1cccc(Cl)c1.
What is the InChIKey of (Z)-1-(3-chlorophenyl)hex-3-ene-2,5-dione?
The InChIKey is WEGGNDBKLGRWBS-WAYWQWQTSA-N. The full InChI is InChI=1S/C12H11ClO2/c1-9(14)5-6-12(15)8-10-3-2-4-11(13)7-10/h2-7H,8H2,1H3/b6-5-.
What are the key properties of (Z)-1-(3-chlorophenyl)hex-3-ene-2,5-dione?
(Z)-1-(3-chlorophenyl)hex-3-ene-2,5-dione has a molecular weight of 222.67 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(3-chlorophenyl)hex-3-ene-2,5-dione is sourced from PubChem (CID 11379072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).