3-amino-5-(2-bromoacetyl)-4-hydroxybenzonitrile

C9H7BrN2O2 — CID 171011550

IUPAC3-amino-5-(2-bromoacetyl)-4-hydroxybenzonitrile
SMILESN#Cc1cc(N)c(O)c(C(=O)CBr)c1
InChIInChI=1S/C9H7BrN2O2/c10-3-8(13)6-1-5(4-11)2-7(12)9(6)14/h1-2,14H,3,12H2
InChIKeyBHKVRSWSOMTUOP-UHFFFAOYSA-N
MW255.07 g/mol
LogP1.42
Rot. Bonds2

About 3-amino-5-(2-bromoacetyl)-4-hydroxybenzonitrile

3-amino-5-(2-bromoacetyl)-4-hydroxybenzonitrile (PubChem CID 171011550) has the molecular formula C9H7BrN2O2 and a molecular weight of 255.07 g/mol. Its IUPAC name is 3-amino-5-(2-bromoacetyl)-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-amino-5-(2-bromoacetyl)-4-hydroxybenzonitrile
PubChem CID171011550
Molecular FormulaC9H7BrN2O2
Molecular Weight255.07 g/mol
Exact Mass253.97
IUPAC Name3-amino-5-(2-bromoacetyl)-4-hydroxybenzonitrile
SMILESN#Cc1cc(N)c(O)c(C(=O)CBr)c1
InChIInChI=1S/C9H7BrN2O2/c10-3-8(13)6-1-5(4-11)2-7(12)9(6)14/h1-2,14H,3,12H2
InChIKeyBHKVRSWSOMTUOP-UHFFFAOYSA-N
XLogP1.42
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromoacetyl)-4-hydroxy-5-iodobenzonitrile
CID 171019632
3,5-diamino-4-hydroxybenzonitrile
CID 121474242
2-amino-6-(2-bromoacetyl)-4-hydroxybenzonitrile
CID 171012382
3-(2-bromoacetyl)-5-iodo-4-methylbenzonitrile
CID 171025613
3-amino-4-(2-bromoacetyl)-5-nitrobenzonitrile
CID 171014382
3-(2-aminoacetyl)-4-hydroxy-5-methoxybenzonitrile
CID 117294523
1-(5-amino-3-chloro-2-hydroxyphenyl)-2-bromoethanone
CID 171022602
2-amino-3-(2-bromoacetyl)-4-hydroxybenzonitrile
CID 171011750
4-(2-bromoacetyl)-2-hydroxy-5-iodobenzonitrile
CID 171019566
4-(2-bromoacetyl)-3-fluoro-5-iodobenzonitrile
CID 171021896
5-(2-bromoacetyl)-2,3-dihydroxybenzonitrile
CID 21459065
2-amino-4-(2-bromoacetyl)-6-chlorobenzonitrile
CID 171018851

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(2-bromoacetyl)-4-hydroxybenzonitrile?
The IUPAC name of 3-amino-5-(2-bromoacetyl)-4-hydroxybenzonitrile (CID 171011550) is 3-amino-5-(2-bromoacetyl)-4-hydroxybenzonitrile.
What is the SMILES notation for 3-amino-5-(2-bromoacetyl)-4-hydroxybenzonitrile?
The canonical SMILES for 3-amino-5-(2-bromoacetyl)-4-hydroxybenzonitrile is N#Cc1cc(N)c(O)c(C(=O)CBr)c1.
What is the InChIKey of 3-amino-5-(2-bromoacetyl)-4-hydroxybenzonitrile?
The InChIKey is BHKVRSWSOMTUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2/c10-3-8(13)6-1-5(4-11)2-7(12)9(6)14/h1-2,14H,3,12H2.
What are the key properties of 3-amino-5-(2-bromoacetyl)-4-hydroxybenzonitrile?
3-amino-5-(2-bromoacetyl)-4-hydroxybenzonitrile has a molecular weight of 255.07 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(2-bromoacetyl)-4-hydroxybenzonitrile is sourced from PubChem (CID 171011550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).