3-bromo-4-(prop-2-ynylamino)benzonitrile

C10H7BrN2 — CID 63952279

IUPAC3-bromo-4-(prop-2-ynylamino)benzonitrile
SMILESC#CCNc1ccc(C#N)cc1Br
InChIInChI=1S/C10H7BrN2/c1-2-5-13-10-4-3-8(7-12)6-9(10)11/h1,3-4,6,13H,5H2
InChIKeyBZKJCSVQAIBKPA-UHFFFAOYSA-N
MW235.08 g/mol
LogP2.37
Rot. Bonds2

About 3-bromo-4-(prop-2-ynylamino)benzonitrile

3-bromo-4-(prop-2-ynylamino)benzonitrile (PubChem CID 63952279) has the molecular formula C10H7BrN2 and a molecular weight of 235.08 g/mol. Its IUPAC name is 3-bromo-4-(prop-2-ynylamino)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(prop-2-ynylamino)benzonitrile
PubChem CID63952279
Molecular FormulaC10H7BrN2
Molecular Weight235.08 g/mol
Exact Mass233.98
IUPAC Name3-bromo-4-(prop-2-ynylamino)benzonitrile
SMILESC#CCNc1ccc(C#N)cc1Br
InChIInChI=1S/C10H7BrN2/c1-2-5-13-10-4-3-8(7-12)6-9(10)11/h1,3-4,6,13H,5H2
InChIKeyBZKJCSVQAIBKPA-UHFFFAOYSA-N
XLogP2.37
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.08
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(propylamino)benzonitrile
CID 43722910
3-bromo-4-(2,3-dimethylbutylamino)benzonitrile
CID 82797095
3-bromo-4-(3-phenylprop-2-ynylamino)benzonitrile
CID 107789761
3-bromo-4-[2-(propan-2-ylamino)ethylamino]benzonitrile
CID 82808849
2-bromo-4-chloro-N-prop-2-ynylaniline
CID 80979911
3-bromo-4-[(4-methylphenyl)methylamino]benzonitrile
CID 43722708
3-bromo-4-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 43786547
3-nitro-4-(prop-2-ynylamino)benzonitrile
CID 60651583
5-bromo-2-(prop-2-ynylamino)benzonitrile
CID 82708252
2-(2-bromo-4-cyanoanilino)acetamide
CID 82797706
3-bromo-4-(2-piperidin-1-ylpropylamino)benzonitrile
CID 82797280
3-bromo-4-(2-phenylpropylamino)benzonitrile
CID 43722644

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(prop-2-ynylamino)benzonitrile?
The IUPAC name of 3-bromo-4-(prop-2-ynylamino)benzonitrile (CID 63952279) is 3-bromo-4-(prop-2-ynylamino)benzonitrile.
What is the SMILES notation for 3-bromo-4-(prop-2-ynylamino)benzonitrile?
The canonical SMILES for 3-bromo-4-(prop-2-ynylamino)benzonitrile is C#CCNc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-(prop-2-ynylamino)benzonitrile?
The InChIKey is BZKJCSVQAIBKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2/c1-2-5-13-10-4-3-8(7-12)6-9(10)11/h1,3-4,6,13H,5H2.
What are the key properties of 3-bromo-4-(prop-2-ynylamino)benzonitrile?
3-bromo-4-(prop-2-ynylamino)benzonitrile has a molecular weight of 235.08 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(prop-2-ynylamino)benzonitrile is sourced from PubChem (CID 63952279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).