5-bromo-2-(prop-2-ynylamino)benzonitrile

C10H7BrN2 — CID 82708252

IUPAC5-bromo-2-(prop-2-ynylamino)benzonitrile
SMILESC#CCNc1ccc(Br)cc1C#N
InChIInChI=1S/C10H7BrN2/c1-2-5-13-10-4-3-9(11)6-8(10)7-12/h1,3-4,6,13H,5H2
InChIKeyMOXKWGGQVUNRMG-UHFFFAOYSA-N
MW235.08 g/mol
LogP2.37
Rot. Bonds2

About 5-bromo-2-(prop-2-ynylamino)benzonitrile

5-bromo-2-(prop-2-ynylamino)benzonitrile (PubChem CID 82708252) has the molecular formula C10H7BrN2 and a molecular weight of 235.08 g/mol. Its IUPAC name is 5-bromo-2-(prop-2-ynylamino)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(prop-2-ynylamino)benzonitrile
PubChem CID82708252
Molecular FormulaC10H7BrN2
Molecular Weight235.08 g/mol
Exact Mass233.98
IUPAC Name5-bromo-2-(prop-2-ynylamino)benzonitrile
SMILESC#CCNc1ccc(Br)cc1C#N
InChIInChI=1S/C10H7BrN2/c1-2-5-13-10-4-3-9(11)6-8(10)7-12/h1,3-4,6,13H,5H2
InChIKeyMOXKWGGQVUNRMG-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

4-bromo-2-chloro-N-prop-2-ynylaniline
CID 62140498
5-bromo-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]amino]benzonitrile
CID 82708010
5-bromo-2-(3-methylbut-2-enylamino)benzonitrile
CID 103525231
4-bromo-2-ethyl-N-prop-2-ynylaniline
CID 80979330
5-bromo-2-[(4-tert-butylphenyl)methylamino]benzonitrile
CID 82693179
5-bromo-2-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 82707559
2-(4-bromo-2-cyanoanilino)-N,N-dimethylethanesulfonamide
CID 106338562
3-bromo-4-(prop-2-ynylamino)benzonitrile
CID 63952279
2-(4-bromo-2-cyanoanilino)acetamide
CID 58118512
N-[2-(4-bromo-2-cyanoanilino)ethyl]acetamide
CID 75519932
2-(4-bromo-2-cyanoanilino)-N-methylethanesulfonamide
CID 114175304
5-bromo-2-[(5-ethylfuran-2-yl)methylamino]benzonitrile
CID 82708078

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(prop-2-ynylamino)benzonitrile?
The IUPAC name of 5-bromo-2-(prop-2-ynylamino)benzonitrile (CID 82708252) is 5-bromo-2-(prop-2-ynylamino)benzonitrile.
What is the SMILES notation for 5-bromo-2-(prop-2-ynylamino)benzonitrile?
The canonical SMILES for 5-bromo-2-(prop-2-ynylamino)benzonitrile is C#CCNc1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-(prop-2-ynylamino)benzonitrile?
The InChIKey is MOXKWGGQVUNRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2/c1-2-5-13-10-4-3-9(11)6-8(10)7-12/h1,3-4,6,13H,5H2.
What are the key properties of 5-bromo-2-(prop-2-ynylamino)benzonitrile?
5-bromo-2-(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 5-bromo-2-(prop-2-ynylamino)benzonitrile is sourced from PubChem (CID 82708252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).