3-(2-bromo-6-methoxyphenyl)-3-oxopropanenitrile

C10H8BrNO2 — CID 153381052

IUPAC3-(2-bromo-6-methoxyphenyl)-3-oxopropanenitrile
SMILESCOc1cccc(Br)c1C(=O)CC#N
InChIInChI=1S/C10H8BrNO2/c1-14-9-4-2-3-7(11)10(9)8(13)5-6-12/h2-4H,5H2,1H3
InChIKeyKDELCJGTGDLEFP-UHFFFAOYSA-N
MW254.08 g/mol
LogP2.55
Rot. Bonds3

About 3-(2-bromo-6-methoxyphenyl)-3-oxopropanenitrile

3-(2-bromo-6-methoxyphenyl)-3-oxopropanenitrile (PubChem CID 153381052) has the molecular formula C10H8BrNO2 and a molecular weight of 254.08 g/mol. Its IUPAC name is 3-(2-bromo-6-methoxyphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2-bromo-6-methoxyphenyl)-3-oxopropanenitrile
PubChem CID153381052
Molecular FormulaC10H8BrNO2
Molecular Weight254.08 g/mol
Exact Mass252.97
IUPAC Name3-(2-bromo-6-methoxyphenyl)-3-oxopropanenitrile
SMILESCOc1cccc(Br)c1C(=O)CC#N
InChIInChI=1S/C10H8BrNO2/c1-14-9-4-2-3-7(11)10(9)8(13)5-6-12/h2-4H,5H2,1H3
InChIKeyKDELCJGTGDLEFP-UHFFFAOYSA-N
XLogP2.55
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.08
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-6-methoxyphenyl)-3-chloropropan-1-one
CID 118841344
2-amino-1-(2-bromo-6-methoxyphenyl)propan-1-one
CID 84709286
methyl 2-bromo-6-cyanobenzoate
CID 91882284
1-(2-bromo-6-methoxyphenoxy)-3-methoxypropan-2-one
CID 107508214
2-bromo-6-methoxy-N-propylbenzamide
CID 171934574
3-(2-bromo-5-methoxyphenyl)-3-oxopropanenitrile
CID 2804251
2-bromo-6-methoxybenzenecarbothioamide
CID 114882804
2-bromo-N-cyclopropyl-6-methoxybenzamide
CID 171934573
(2-bromo-6-methoxyphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 171934610
N-(3-bromo-6-methoxy-2-methylphenyl)-2-cyanoacetamide
CID 168523926
2-(2-bromophenoxy)-1-(3-methoxyphenyl)ethanone
CID 60623809
2-(2-bromoacetyl)-3-hydroxy-4-methoxybenzonitrile
CID 171021108

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-6-methoxyphenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(2-bromo-6-methoxyphenyl)-3-oxopropanenitrile (CID 153381052) is 3-(2-bromo-6-methoxyphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2-bromo-6-methoxyphenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2-bromo-6-methoxyphenyl)-3-oxopropanenitrile is COc1cccc(Br)c1C(=O)CC#N.
What is the InChIKey of 3-(2-bromo-6-methoxyphenyl)-3-oxopropanenitrile?
The InChIKey is KDELCJGTGDLEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2/c1-14-9-4-2-3-7(11)10(9)8(13)5-6-12/h2-4H,5H2,1H3.
What are the key properties of 3-(2-bromo-6-methoxyphenyl)-3-oxopropanenitrile?
3-(2-bromo-6-methoxyphenyl)-3-oxopropanenitrile has a molecular weight of 254.08 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-6-methoxyphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 153381052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).