5-(2-bromoacetyl)-2,3-dihydroxybenzonitrile

C9H6BrNO3 — CID 21459065

IUPAC5-(2-bromoacetyl)-2,3-dihydroxybenzonitrile
SMILESN#Cc1cc(C(=O)CBr)cc(O)c1O
InChIInChI=1S/C9H6BrNO3/c10-3-8(13)5-1-6(4-11)9(14)7(12)2-5/h1-2,12,14H,3H2
InChIKeySYFAPMRHLKMQEP-UHFFFAOYSA-N
MW256.05 g/mol
LogP1.55
Rot. Bonds2

About 5-(2-bromoacetyl)-2,3-dihydroxybenzonitrile

5-(2-bromoacetyl)-2,3-dihydroxybenzonitrile (PubChem CID 21459065) has the molecular formula C9H6BrNO3 and a molecular weight of 256.05 g/mol. Its IUPAC name is 5-(2-bromoacetyl)-2,3-dihydroxybenzonitrile.

Molecular Properties

Compound Name5-(2-bromoacetyl)-2,3-dihydroxybenzonitrile
PubChem CID21459065
Molecular FormulaC9H6BrNO3
Molecular Weight256.05 g/mol
Exact Mass254.95
IUPAC Name5-(2-bromoacetyl)-2,3-dihydroxybenzonitrile
SMILESN#Cc1cc(C(=O)CBr)cc(O)c1O
InChIInChI=1S/C9H6BrNO3/c10-3-8(13)5-1-6(4-11)9(14)7(12)2-5/h1-2,12,14H,3H2
InChIKeySYFAPMRHLKMQEP-UHFFFAOYSA-N
XLogP1.55
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.05
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-(2-bromoacetyl)-3-hydroxy-2-(trifluoromethyl)benzonitrile
CID 171019624
5-(2-bromoacetyl)-2-hydroxy-3-methoxybenzonitrile
CID 171021227
2-amino-5-(2-bromoacetyl)-3-chlorobenzonitrile
CID 13355787
3-amino-5-(2-bromoacetyl)-2-nitrobenzonitrile
CID 171014112
5-(2-bromoacetyl)-3-iodo-2-methoxybenzonitrile
CID 171025343
4-(2-bromoacetyl)-2-hydroxy-5-iodobenzonitrile
CID 171019566
5-(2-bromoacetyl)-3-methoxy-2-nitrobenzonitrile
CID 171027411
5-(2-fluorobenzoyl)-2,3-dihydroxybenzonitrile
CID 3079411
2-bromo-1-(4-fluoro-3-hydroxyphenyl)ethanone
CID 126970439
2-amino-3-(2-bromoacetyl)-4-hydroxybenzonitrile
CID 171011750
4-(2-bromoacetyl)-2-(trifluoromethoxy)benzonitrile
CID 171028569
5-(2-bromoacetyl)-4-fluoro-2-methylbenzonitrile
CID 171011077

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoacetyl)-2,3-dihydroxybenzonitrile?
The IUPAC name of 5-(2-bromoacetyl)-2,3-dihydroxybenzonitrile (CID 21459065) is 5-(2-bromoacetyl)-2,3-dihydroxybenzonitrile.
What is the SMILES notation for 5-(2-bromoacetyl)-2,3-dihydroxybenzonitrile?
The canonical SMILES for 5-(2-bromoacetyl)-2,3-dihydroxybenzonitrile is N#Cc1cc(C(=O)CBr)cc(O)c1O.
What is the InChIKey of 5-(2-bromoacetyl)-2,3-dihydroxybenzonitrile?
The InChIKey is SYFAPMRHLKMQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO3/c10-3-8(13)5-1-6(4-11)9(14)7(12)2-5/h1-2,12,14H,3H2.
What are the key properties of 5-(2-bromoacetyl)-2,3-dihydroxybenzonitrile?
5-(2-bromoacetyl)-2,3-dihydroxybenzonitrile has a molecular weight of 256.05 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoacetyl)-2,3-dihydroxybenzonitrile is sourced from PubChem (CID 21459065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).