2-bromo-3-(4-chlorophenyl)-2-(methoxymethyl)-3-oxopropanenitrile

C11H9BrClNO2 — CID 25223748

IUPAC2-bromo-3-(4-chlorophenyl)-2-(methoxymethyl)-3-oxopropanenitrile
SMILESCOCC(Br)(C#N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H9BrClNO2/c1-16-7-11(12,6-14)10(15)8-2-4-9(13)5-3-8/h2-5H,7H2,1H3
InChIKeyBFWIGXRERRYTQO-UHFFFAOYSA-N
MW302.56 g/mol
LogP2.83
Rot. Bonds4

About 2-bromo-3-(4-chlorophenyl)-2-(methoxymethyl)-3-oxopropanenitrile

2-bromo-3-(4-chlorophenyl)-2-(methoxymethyl)-3-oxopropanenitrile (PubChem CID 25223748) has the molecular formula C11H9BrClNO2 and a molecular weight of 302.56 g/mol. Its IUPAC name is 2-bromo-3-(4-chlorophenyl)-2-(methoxymethyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-bromo-3-(4-chlorophenyl)-2-(methoxymethyl)-3-oxopropanenitrile
PubChem CID25223748
Molecular FormulaC11H9BrClNO2
Molecular Weight302.56 g/mol
Exact Mass300.95
IUPAC Name2-bromo-3-(4-chlorophenyl)-2-(methoxymethyl)-3-oxopropanenitrile
SMILESCOCC(Br)(C#N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H9BrClNO2/c1-16-7-11(12,6-14)10(15)8-2-4-9(13)5-3-8/h2-5H,7H2,1H3
InChIKeyBFWIGXRERRYTQO-UHFFFAOYSA-N
XLogP2.83
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.56
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-2-(hydroxymethyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile
CID 102279902
2-bromo-2-chloro-1-(4-chlorophenyl)-2-methylsulfonylethanone
CID 102549670
methyl 3-(4-chlorophenyl)-2-methyl-2-(methylsulfonyloxymethyl)-3-oxopropanoate
CID 19852270
1-(4-chlorophenyl)-2-methoxyprop-2-en-1-one
CID 18981011
2-(4-chlorobenzoyl)-3-cyclopropyl-2-methylsulfonyl-3-oxopropanenitrile
CID 67143837
2-(4-chlorophenyl)-2-(methoxymethyl)propane-1,3-diol
CID 103985263
(2R)-3-(4-chlorophenyl)-2-cyano-N-[(2S)-1-methoxypropan-2-yl]-3-oxopropanamide
CID 98449789
methyl (2S)-2-(4-chlorophenyl)-2-cyano-2-fluoroacetate
CID 135055714
methyl (E)-3-(4-chlorophenyl)-2-cyanobut-2-enoate
CID 13294495
(2-hydroxy-2-methylpropyl) 4-chlorobenzoate
CID 139815240
1-(4-chlorophenyl)-2-(diethylamino)-2-methylpropan-1-one
CID 79054221
4-chloro-N-(2-methoxyethyl)benzamide
CID 3457742

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(4-chlorophenyl)-2-(methoxymethyl)-3-oxopropanenitrile?
The IUPAC name of 2-bromo-3-(4-chlorophenyl)-2-(methoxymethyl)-3-oxopropanenitrile (CID 25223748) is 2-bromo-3-(4-chlorophenyl)-2-(methoxymethyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-bromo-3-(4-chlorophenyl)-2-(methoxymethyl)-3-oxopropanenitrile?
The canonical SMILES for 2-bromo-3-(4-chlorophenyl)-2-(methoxymethyl)-3-oxopropanenitrile is COCC(Br)(C#N)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-bromo-3-(4-chlorophenyl)-2-(methoxymethyl)-3-oxopropanenitrile?
The InChIKey is BFWIGXRERRYTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClNO2/c1-16-7-11(12,6-14)10(15)8-2-4-9(13)5-3-8/h2-5H,7H2,1H3.
What are the key properties of 2-bromo-3-(4-chlorophenyl)-2-(methoxymethyl)-3-oxopropanenitrile?
2-bromo-3-(4-chlorophenyl)-2-(methoxymethyl)-3-oxopropanenitrile has a molecular weight of 302.56 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(4-chlorophenyl)-2-(methoxymethyl)-3-oxopropanenitrile is sourced from PubChem (CID 25223748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).