2-bromo-2-(hydroxymethyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile

C11H10BrNO3 — CID 102279902

IUPAC2-bromo-2-(hydroxymethyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile
SMILESCOc1ccc(C(=O)C(Br)(C#N)CO)cc1
InChIInChI=1S/C11H10BrNO3/c1-16-9-4-2-8(3-5-9)10(15)11(12,6-13)7-14/h2-5,14H,7H2,1H3
InChIKeyIWONHJWFBLCERB-UHFFFAOYSA-N
MW284.11 g/mol
LogP1.53
Rot. Bonds4

About 2-bromo-2-(hydroxymethyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile

2-bromo-2-(hydroxymethyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile (PubChem CID 102279902) has the molecular formula C11H10BrNO3 and a molecular weight of 284.11 g/mol. Its IUPAC name is 2-bromo-2-(hydroxymethyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-bromo-2-(hydroxymethyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile
PubChem CID102279902
Molecular FormulaC11H10BrNO3
Molecular Weight284.11 g/mol
Exact Mass282.98
IUPAC Name2-bromo-2-(hydroxymethyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile
SMILESCOc1ccc(C(=O)C(Br)(C#N)CO)cc1
InChIInChI=1S/C11H10BrNO3/c1-16-9-4-2-8(3-5-9)10(15)11(12,6-13)7-14/h2-5,14H,7H2,1H3
InChIKeyIWONHJWFBLCERB-UHFFFAOYSA-N
XLogP1.53
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2-(4-methoxybenzoyl)butanenitrile
CID 88797611
2,2,2-triiodo-1-(4-methoxyphenyl)ethanone
CID 86080929
2-bromo-1,2-bis(4-methoxyphenyl)propan-1-one
CID 129261159
(2S,3S)-2,3-dihydroxy-2,3-bis(4-methoxybenzoyl)butanedioic acid
CID 66875563
methyl 2-bromo-2-(methoxymethyl)-3-(4-methoxyphenyl)-3-oxopropanoate
CID 102279905
2-(4-methoxybenzoyl)-4-oxopentanenitrile
CID 178031492
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
2,2-difluoro-1-(4-methoxyphenyl)ethanone
CID 11593558
(2S)-2-(4-methoxybenzoyl)-5,5-dimethyl-3-oxohexanenitrile
CID 98449864
1-(4-methoxyphenyl)-2-methyl-2-(methylamino)propan-1-one
CID 19866956
3-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanal
CID 121013341

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(hydroxymethyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile?
The IUPAC name of 2-bromo-2-(hydroxymethyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile (CID 102279902) is 2-bromo-2-(hydroxymethyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-bromo-2-(hydroxymethyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-bromo-2-(hydroxymethyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile is COc1ccc(C(=O)C(Br)(C#N)CO)cc1.
What is the InChIKey of 2-bromo-2-(hydroxymethyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile?
The InChIKey is IWONHJWFBLCERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3/c1-16-9-4-2-8(3-5-9)10(15)11(12,6-13)7-14/h2-5,14H,7H2,1H3.
What are the key properties of 2-bromo-2-(hydroxymethyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile?
2-bromo-2-(hydroxymethyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile has a molecular weight of 284.11 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(hydroxymethyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 102279902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).