2-(2-bromoacetyl)-3-hydroxy-4-methoxybenzonitrile

C10H8BrNO3 — CID 171021108

IUPAC2-(2-bromoacetyl)-3-hydroxy-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(C(=O)CBr)c1O
InChIInChI=1S/C10H8BrNO3/c1-15-8-3-2-6(5-12)9(10(8)14)7(13)4-11/h2-3,14H,4H2,1H3
InChIKeyFXZRFKNMFDTDGD-UHFFFAOYSA-N
MW270.08 g/mol
LogP1.85
Rot. Bonds3

About 2-(2-bromoacetyl)-3-hydroxy-4-methoxybenzonitrile

2-(2-bromoacetyl)-3-hydroxy-4-methoxybenzonitrile (PubChem CID 171021108) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is 2-(2-bromoacetyl)-3-hydroxy-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-(2-bromoacetyl)-3-hydroxy-4-methoxybenzonitrile
PubChem CID171021108
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Name2-(2-bromoacetyl)-3-hydroxy-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(C(=O)CBr)c1O
InChIInChI=1S/C10H8BrNO3/c1-15-8-3-2-6(5-12)9(10(8)14)7(13)4-11/h2-3,14H,4H2,1H3
InChIKeyFXZRFKNMFDTDGD-UHFFFAOYSA-N
XLogP1.85
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 51.85
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

5-(2-bromoacetyl)-2-hydroxy-3-methoxybenzonitrile
CID 171021227
3-(bromomethyl)-2-hydroxy-4-methoxybenzonitrile
CID 176569759
6-cyano-3-methoxy-2-methylbenzoyl chloride
CID 171026837
2-(2-chloroacetyl)-3-iodo-4-methoxybenzonitrile
CID 171025544
4-(2-bromoacetyl)-5-iodo-2-methoxybenzonitrile
CID 171025402
2-bromo-1-(3-chloro-2-fluoro-6-methoxyphenyl)ethanone
CID 171007152
3-cyano-6-methoxy-2-methylbenzamide
CID 171026852
2-acetyl-4-methoxy-3-nitrobenzonitrile
CID 131301575
2-(aminomethyl)-6-cyano-3-methoxybenzoic acid
CID 134651893
2-methoxy-5-propanoylbenzonitrile
CID 39238144
2-acetyl-3-chloro-4-methoxybenzonitrile
CID 171003277
2-amino-3-(2-bromoacetyl)-4-hydroxybenzonitrile
CID 171011750

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoacetyl)-3-hydroxy-4-methoxybenzonitrile?
The IUPAC name of 2-(2-bromoacetyl)-3-hydroxy-4-methoxybenzonitrile (CID 171021108) is 2-(2-bromoacetyl)-3-hydroxy-4-methoxybenzonitrile.
What is the SMILES notation for 2-(2-bromoacetyl)-3-hydroxy-4-methoxybenzonitrile?
The canonical SMILES for 2-(2-bromoacetyl)-3-hydroxy-4-methoxybenzonitrile is COc1ccc(C#N)c(C(=O)CBr)c1O.
What is the InChIKey of 2-(2-bromoacetyl)-3-hydroxy-4-methoxybenzonitrile?
The InChIKey is FXZRFKNMFDTDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3/c1-15-8-3-2-6(5-12)9(10(8)14)7(13)4-11/h2-3,14H,4H2,1H3.
What are the key properties of 2-(2-bromoacetyl)-3-hydroxy-4-methoxybenzonitrile?
2-(2-bromoacetyl)-3-hydroxy-4-methoxybenzonitrile has a molecular weight of 270.08 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoacetyl)-3-hydroxy-4-methoxybenzonitrile is sourced from PubChem (CID 171021108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).