2-amino-5-(3-bromopropanoyl)benzonitrile

C10H9BrN2O — CID 118802019

IUPAC2-amino-5-(3-bromopropanoyl)benzonitrile
SMILESN#Cc1cc(C(=O)CCBr)ccc1N
InChIInChI=1S/C10H9BrN2O/c11-4-3-10(14)7-1-2-9(13)8(5-7)6-12/h1-2,5H,3-4,13H2
InChIKeyKPWQRIHZZUPPBT-UHFFFAOYSA-N
MW253.10 g/mol
LogP2.11
Rot. Bonds3

About 2-amino-5-(3-bromopropanoyl)benzonitrile

2-amino-5-(3-bromopropanoyl)benzonitrile (PubChem CID 118802019) has the molecular formula C10H9BrN2O and a molecular weight of 253.10 g/mol. Its IUPAC name is 2-amino-5-(3-bromopropanoyl)benzonitrile.

Molecular Properties

Compound Name2-amino-5-(3-bromopropanoyl)benzonitrile
PubChem CID118802019
Molecular FormulaC10H9BrN2O
Molecular Weight253.10 g/mol
Exact Mass251.99
IUPAC Name2-amino-5-(3-bromopropanoyl)benzonitrile
SMILESN#Cc1cc(C(=O)CCBr)ccc1N
InChIInChI=1S/C10H9BrN2O/c11-4-3-10(14)7-1-2-9(13)8(5-7)6-12/h1-2,5H,3-4,13H2
InChIKeyKPWQRIHZZUPPBT-UHFFFAOYSA-N
XLogP2.11
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.10
LogP ≤ 52.11
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

2-bromo-5-(3-bromopropanoyl)benzonitrile
CID 118824689
1-(3-amino-4-bromophenyl)-3-bromopropan-1-one
CID 118813184
1-(3-amino-4-sulfanylphenyl)-3-bromopropan-1-one
CID 118801909
3-(3-bromopropanoyl)benzonitrile
CID 91338411
2-amino-5-[2-(propan-2-ylamino)acetyl]benzonitrile;hydrochloride
CID 141379543
4-amino-3-cyano-N-methylbenzamide
CID 68880969
1-(3-aminophenyl)-3-bromopropan-1-one
CID 67069014
2-amino-5-[2-(cyclobutylamino)acetyl]benzonitrile;hydrochloride
CID 22765844
5-(4-amino-3-cyanoanilino)pentanamide
CID 106234240
1-(2-amino-5-hydroxyphenyl)-3-bromopropan-1-one
CID 118835710
2-amino-5-fluorobenzonitrile
CID 2737704
5-(2-aminoacetyl)-2-hydroxybenzonitrile
CID 84767083

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3-bromopropanoyl)benzonitrile?
The IUPAC name of 2-amino-5-(3-bromopropanoyl)benzonitrile (CID 118802019) is 2-amino-5-(3-bromopropanoyl)benzonitrile.
What is the SMILES notation for 2-amino-5-(3-bromopropanoyl)benzonitrile?
The canonical SMILES for 2-amino-5-(3-bromopropanoyl)benzonitrile is N#Cc1cc(C(=O)CCBr)ccc1N.
What is the InChIKey of 2-amino-5-(3-bromopropanoyl)benzonitrile?
The InChIKey is KPWQRIHZZUPPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O/c11-4-3-10(14)7-1-2-9(13)8(5-7)6-12/h1-2,5H,3-4,13H2.
What are the key properties of 2-amino-5-(3-bromopropanoyl)benzonitrile?
2-amino-5-(3-bromopropanoyl)benzonitrile has a molecular weight of 253.10 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3-bromopropanoyl)benzonitrile is sourced from PubChem (CID 118802019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).