1,1-dichloro-4-ethoxybut-3-en-2-one;1-methylpyrazole

C10H14Cl2N2O2 — CID 159745049

IUPAC1,1-dichloro-4-ethoxybut-3-en-2-one;1-methylpyrazole
SMILESCCOC=CC(=O)C(Cl)Cl.Cn1cccn1
InChIInChI=1S/C6H8Cl2O2.C4H6N2/c1-2-10-4-3-5(9)6(7)8;1-6-4-2-3-5-6/h3-4,6H,2H2,1H3;2-4H,1H3
InChIKeyNCYBJJWKBHNGKN-UHFFFAOYSA-N
MW265.14 g/mol
LogP2.33
Rot. Bonds4

About 1,1-dichloro-4-ethoxybut-3-en-2-one;1-methylpyrazole

1,1-dichloro-4-ethoxybut-3-en-2-one;1-methylpyrazole (PubChem CID 159745049) has the molecular formula C10H14Cl2N2O2 and a molecular weight of 265.14 g/mol. Its IUPAC name is 1,1-dichloro-4-ethoxybut-3-en-2-one;1-methylpyrazole.

Molecular Properties

Compound Name1,1-dichloro-4-ethoxybut-3-en-2-one;1-methylpyrazole
PubChem CID159745049
Molecular FormulaC10H14Cl2N2O2
Molecular Weight265.14 g/mol
Exact Mass264.04
IUPAC Name1,1-dichloro-4-ethoxybut-3-en-2-one;1-methylpyrazole
SMILESCCOC=CC(=O)C(Cl)Cl.Cn1cccn1
InChIInChI=1S/C6H8Cl2O2.C4H6N2/c1-2-10-4-3-5(9)6(7)8;1-6-4-2-3-5-6/h3-4,6H,2H2,1H3;2-4H,1H3
InChIKeyNCYBJJWKBHNGKN-UHFFFAOYSA-N
XLogP2.33
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.14
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dichloro-4-ethoxybut-3-en-2-one;1-methylpyrazole?
The IUPAC name of 1,1-dichloro-4-ethoxybut-3-en-2-one;1-methylpyrazole (CID 159745049) is 1,1-dichloro-4-ethoxybut-3-en-2-one;1-methylpyrazole.
What is the SMILES notation for 1,1-dichloro-4-ethoxybut-3-en-2-one;1-methylpyrazole?
The canonical SMILES for 1,1-dichloro-4-ethoxybut-3-en-2-one;1-methylpyrazole is CCOC=CC(=O)C(Cl)Cl.Cn1cccn1.
What is the InChIKey of 1,1-dichloro-4-ethoxybut-3-en-2-one;1-methylpyrazole?
The InChIKey is NCYBJJWKBHNGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Cl2O2.C4H6N2/c1-2-10-4-3-5(9)6(7)8;1-6-4-2-3-5-6/h3-4,6H,2H2,1H3;2-4H,1H3.
What are the key properties of 1,1-dichloro-4-ethoxybut-3-en-2-one;1-methylpyrazole?
1,1-dichloro-4-ethoxybut-3-en-2-one;1-methylpyrazole has a molecular weight of 265.14 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloro-4-ethoxybut-3-en-2-one;1-methylpyrazole is sourced from PubChem (CID 159745049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).