5-amino-2-(2-bromoacetyl)-3-methylbenzonitrile

C10H9BrN2O — CID 171013248

IUPAC5-amino-2-(2-bromoacetyl)-3-methylbenzonitrile
SMILESCc1cc(N)cc(C#N)c1C(=O)CBr
InChIInChI=1S/C10H9BrN2O/c1-6-2-8(13)3-7(5-12)10(6)9(14)4-11/h2-3H,4,13H2,1H3
InChIKeyPDEIHZHXSAPXSW-UHFFFAOYSA-N
MW253.10 g/mol
LogP2.03
Rot. Bonds2

About 5-amino-2-(2-bromoacetyl)-3-methylbenzonitrile

5-amino-2-(2-bromoacetyl)-3-methylbenzonitrile (PubChem CID 171013248) has the molecular formula C10H9BrN2O and a molecular weight of 253.10 g/mol. Its IUPAC name is 5-amino-2-(2-bromoacetyl)-3-methylbenzonitrile.

Molecular Properties

Compound Name5-amino-2-(2-bromoacetyl)-3-methylbenzonitrile
PubChem CID171013248
Molecular FormulaC10H9BrN2O
Molecular Weight253.10 g/mol
Exact Mass251.99
IUPAC Name5-amino-2-(2-bromoacetyl)-3-methylbenzonitrile
SMILESCc1cc(N)cc(C#N)c1C(=O)CBr
InChIInChI=1S/C10H9BrN2O/c1-6-2-8(13)3-7(5-12)10(6)9(14)4-11/h2-3H,4,13H2,1H3
InChIKeyPDEIHZHXSAPXSW-UHFFFAOYSA-N
XLogP2.03
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.10
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-2-fluoro-6-methylphenyl)-2-bromoethanone
CID 171018038
2-(2-bromoacetyl)-3-iodo-5-methylbenzonitrile
CID 171025914
2-acetyl-5-amino-3-iodobenzonitrile
CID 171025353
2-(2-chloroacetyl)-3,5-dimethylbenzonitrile
CID 171015290
2-amino-3-(2-bromoacetyl)-4-hydroxybenzonitrile
CID 171011750
2-acetyl-5-amino-3-chlorobenzonitrile
CID 171018416
5-(2-bromoacetyl)-4-fluoro-2-methylbenzonitrile
CID 171011077
1-(4-amino-2,6-dichlorophenyl)-2-bromoethanone
CID 171014015
acetonitrile;2-bromo-1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone;1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone
CID 160806718
2-(2-bromoacetyl)-3-hydroxy-4-methoxybenzonitrile
CID 171021108
2-(2-bromoacetyl)-5-hydroxy-3-(trifluoromethyl)benzonitrile
CID 171019982
2-amino-5-(2-bromoacetyl)-3-chlorobenzonitrile
CID 13355787

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2-bromoacetyl)-3-methylbenzonitrile?
The IUPAC name of 5-amino-2-(2-bromoacetyl)-3-methylbenzonitrile (CID 171013248) is 5-amino-2-(2-bromoacetyl)-3-methylbenzonitrile.
What is the SMILES notation for 5-amino-2-(2-bromoacetyl)-3-methylbenzonitrile?
The canonical SMILES for 5-amino-2-(2-bromoacetyl)-3-methylbenzonitrile is Cc1cc(N)cc(C#N)c1C(=O)CBr.
What is the InChIKey of 5-amino-2-(2-bromoacetyl)-3-methylbenzonitrile?
The InChIKey is PDEIHZHXSAPXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O/c1-6-2-8(13)3-7(5-12)10(6)9(14)4-11/h2-3H,4,13H2,1H3.
What are the key properties of 5-amino-2-(2-bromoacetyl)-3-methylbenzonitrile?
5-amino-2-(2-bromoacetyl)-3-methylbenzonitrile has a molecular weight of 253.10 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2-bromoacetyl)-3-methylbenzonitrile is sourced from PubChem (CID 171013248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).