2-bromo-6-(pent-4-ynylamino)benzonitrile

C12H11BrN2 — CID 106222278

IUPAC2-bromo-6-(pent-4-ynylamino)benzonitrile
SMILESC#CCCCNc1cccc(Br)c1C#N
InChIInChI=1S/C12H11BrN2/c1-2-3-4-8-15-12-7-5-6-11(13)10(12)9-14/h1,5-7,15H,3-4,8H2
InChIKeySKTGEEWBFRUYPA-UHFFFAOYSA-N
MW263.14 g/mol
LogP3.15
Rot. Bonds4

About 2-bromo-6-(pent-4-ynylamino)benzonitrile

2-bromo-6-(pent-4-ynylamino)benzonitrile (PubChem CID 106222278) has the molecular formula C12H11BrN2 and a molecular weight of 263.14 g/mol. Its IUPAC name is 2-bromo-6-(pent-4-ynylamino)benzonitrile.

Molecular Properties

Compound Name2-bromo-6-(pent-4-ynylamino)benzonitrile
PubChem CID106222278
Molecular FormulaC12H11BrN2
Molecular Weight263.14 g/mol
Exact Mass262.01
IUPAC Name2-bromo-6-(pent-4-ynylamino)benzonitrile
SMILESC#CCCCNc1cccc(Br)c1C#N
InChIInChI=1S/C12H11BrN2/c1-2-3-4-8-15-12-7-5-6-11(13)10(12)9-14/h1,5-7,15H,3-4,8H2
InChIKeySKTGEEWBFRUYPA-UHFFFAOYSA-N
XLogP3.15
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.14
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-(hex-5-ynylamino)benzonitrile
CID 106213520
3-bromo-2-chloro-N-pent-4-ynylaniline
CID 130638111
4-(3-bromo-2-cyanoanilino)butanamide
CID 114880659
2-bromo-6-[2-(ethylamino)ethylamino]benzonitrile
CID 114884762
2-bromo-6-(3-cyclopentylpropylamino)benzonitrile
CID 106011522
2-bromo-6-[2-(dimethylamino)ethylamino]benzonitrile
CID 114880402
2-(3-bromo-2-cyanoanilino)ethanesulfonamide
CID 114880630
2-bromo-6-(2-methylsulfonylethylamino)benzonitrile
CID 114880667
2-bromo-6-[2-(diethylamino)ethylamino]benzonitrile
CID 114880409
2-bromo-6-(3-hydroxybutylamino)benzonitrile
CID 114881117
2-bromo-6-[2-(2-hydroxyethoxy)ethylamino]benzonitrile
CID 114880954
2-bromo-6-(2-phenoxyethylamino)benzonitrile
CID 114880862

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(pent-4-ynylamino)benzonitrile?
The IUPAC name of 2-bromo-6-(pent-4-ynylamino)benzonitrile (CID 106222278) is 2-bromo-6-(pent-4-ynylamino)benzonitrile.
What is the SMILES notation for 2-bromo-6-(pent-4-ynylamino)benzonitrile?
The canonical SMILES for 2-bromo-6-(pent-4-ynylamino)benzonitrile is C#CCCCNc1cccc(Br)c1C#N.
What is the InChIKey of 2-bromo-6-(pent-4-ynylamino)benzonitrile?
The InChIKey is SKTGEEWBFRUYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2/c1-2-3-4-8-15-12-7-5-6-11(13)10(12)9-14/h1,5-7,15H,3-4,8H2.
What are the key properties of 2-bromo-6-(pent-4-ynylamino)benzonitrile?
2-bromo-6-(pent-4-ynylamino)benzonitrile has a molecular weight of 263.14 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(pent-4-ynylamino)benzonitrile is sourced from PubChem (CID 106222278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).