1-(2,4-dichlorophenyl)-6-nitrohex-1-en-3-one

C12H11Cl2NO3 — CID 67802908

IUPAC1-(2,4-dichlorophenyl)-6-nitrohex-1-en-3-one
SMILESO=C(C=Cc1ccc(Cl)cc1Cl)CCC[N+](=O)[O-]
InChIInChI=1S/C12H11Cl2NO3/c13-10-5-3-9(12(14)8-10)4-6-11(16)2-1-7-15(17)18/h3-6,8H,1-2,7H2
InChIKeyKMVXVWACPQWAEM-UHFFFAOYSA-N
MW288.13 g/mol
LogP3.63
Rot. Bonds6

About 1-(2,4-dichlorophenyl)-6-nitrohex-1-en-3-one

1-(2,4-dichlorophenyl)-6-nitrohex-1-en-3-one (PubChem CID 67802908) has the molecular formula C12H11Cl2NO3 and a molecular weight of 288.13 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-6-nitrohex-1-en-3-one.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-6-nitrohex-1-en-3-one
PubChem CID67802908
Molecular FormulaC12H11Cl2NO3
Molecular Weight288.13 g/mol
Exact Mass287.01
IUPAC Name1-(2,4-dichlorophenyl)-6-nitrohex-1-en-3-one
SMILESO=C(C=Cc1ccc(Cl)cc1Cl)CCC[N+](=O)[O-]
InChIInChI=1S/C12H11Cl2NO3/c13-10-5-3-9(12(14)8-10)4-6-11(16)2-1-7-15(17)18/h3-6,8H,1-2,7H2
InChIKeyKMVXVWACPQWAEM-UHFFFAOYSA-N
XLogP3.63
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(E)-1-(2,4-dichlorophenyl)non-1-en-3-one
CID 5375578
1-(2,4-dichlorophenyl)pent-1-en-3-one
CID 142778018
(E)-3-(2,4-dichlorophenyl)-N-[3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6113892
(E)-1-(2-chloro-5-nitrophenyl)hept-1-en-3-one
CID 56652756
(E)-N-[2-(2-chloro-6-nitroanilino)ethyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 5292076
1-(2,4-dichlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68550268
3-(2,4-dichlorophenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 5185153
(E)-N-(4-aminobutyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 82335727
2-[carboxymethyl-[3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetic acid
CID 77003345
2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid
CID 3322960
(E)-3-(2,4-dichlorophenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19544209
2-[[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid
CID 43387467

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-6-nitrohex-1-en-3-one?
The IUPAC name of 1-(2,4-dichlorophenyl)-6-nitrohex-1-en-3-one (CID 67802908) is 1-(2,4-dichlorophenyl)-6-nitrohex-1-en-3-one.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-6-nitrohex-1-en-3-one?
The canonical SMILES for 1-(2,4-dichlorophenyl)-6-nitrohex-1-en-3-one is O=C(C=Cc1ccc(Cl)cc1Cl)CCC[N+](=O)[O-].
What is the InChIKey of 1-(2,4-dichlorophenyl)-6-nitrohex-1-en-3-one?
The InChIKey is KMVXVWACPQWAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO3/c13-10-5-3-9(12(14)8-10)4-6-11(16)2-1-7-15(17)18/h3-6,8H,1-2,7H2.
What are the key properties of 1-(2,4-dichlorophenyl)-6-nitrohex-1-en-3-one?
1-(2,4-dichlorophenyl)-6-nitrohex-1-en-3-one has a molecular weight of 288.13 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-6-nitrohex-1-en-3-one is sourced from PubChem (CID 67802908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).