5-(2-bromoacetyl)-2-hydroxy-3-methoxybenzonitrile

C10H8BrNO3 — CID 171021227

IUPAC5-(2-bromoacetyl)-2-hydroxy-3-methoxybenzonitrile
SMILESCOc1cc(C(=O)CBr)cc(C#N)c1O
InChIInChI=1S/C10H8BrNO3/c1-15-9-3-6(8(13)4-11)2-7(5-12)10(9)14/h2-3,14H,4H2,1H3
InChIKeyZOOSKUCKRHBWTE-UHFFFAOYSA-N
MW270.08 g/mol
LogP1.85
Rot. Bonds3

About 5-(2-bromoacetyl)-2-hydroxy-3-methoxybenzonitrile

5-(2-bromoacetyl)-2-hydroxy-3-methoxybenzonitrile (PubChem CID 171021227) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is 5-(2-bromoacetyl)-2-hydroxy-3-methoxybenzonitrile.

Molecular Properties

Compound Name5-(2-bromoacetyl)-2-hydroxy-3-methoxybenzonitrile
PubChem CID171021227
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Name5-(2-bromoacetyl)-2-hydroxy-3-methoxybenzonitrile
SMILESCOc1cc(C(=O)CBr)cc(C#N)c1O
InChIInChI=1S/C10H8BrNO3/c1-15-9-3-6(8(13)4-11)2-7(5-12)10(9)14/h2-3,14H,4H2,1H3
InChIKeyZOOSKUCKRHBWTE-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-aminoacetyl)-2-hydroxy-3-methoxybenzonitrile
CID 117294522
5-(2-bromoacetyl)-3-methoxy-2-nitrobenzonitrile
CID 171027411
5-(2-bromoacetyl)-2,3-dihydroxybenzonitrile
CID 21459065
ethyl 3-cyano-4-hydroxy-5-methoxybenzoate
CID 134644106
2-(2-bromoacetyl)-3-hydroxy-4-methoxybenzonitrile
CID 171021108
5-(2-bromoacetyl)-3-iodo-2-methoxybenzonitrile
CID 171025343
2-(3-cyano-4-hydroxy-5-methoxyphenyl)acetic acid
CID 117295414
2-(2-bromoacetyl)-4-iodo-5-methoxybenzonitrile
CID 171025481
4-(2-bromoacetyl)-5-iodo-2-methoxybenzonitrile
CID 171025402
5-(aminomethyl)-2-hydroxy-3-methoxybenzonitrile
CID 117277708
5-formyl-2-hydroxy-3-methoxybenzonitrile
CID 18359065
5-tert-butyl-2-hydroxy-3-methoxybenzonitrile
CID 117293587

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoacetyl)-2-hydroxy-3-methoxybenzonitrile?
The IUPAC name of 5-(2-bromoacetyl)-2-hydroxy-3-methoxybenzonitrile (CID 171021227) is 5-(2-bromoacetyl)-2-hydroxy-3-methoxybenzonitrile.
What is the SMILES notation for 5-(2-bromoacetyl)-2-hydroxy-3-methoxybenzonitrile?
The canonical SMILES for 5-(2-bromoacetyl)-2-hydroxy-3-methoxybenzonitrile is COc1cc(C(=O)CBr)cc(C#N)c1O.
What is the InChIKey of 5-(2-bromoacetyl)-2-hydroxy-3-methoxybenzonitrile?
The InChIKey is ZOOSKUCKRHBWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3/c1-15-9-3-6(8(13)4-11)2-7(5-12)10(9)14/h2-3,14H,4H2,1H3.
What are the key properties of 5-(2-bromoacetyl)-2-hydroxy-3-methoxybenzonitrile?
5-(2-bromoacetyl)-2-hydroxy-3-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 5-(2-bromoacetyl)-2-hydroxy-3-methoxybenzonitrile is sourced from PubChem (CID 171021227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).