5-bromo-2-(3-methylbut-2-enylamino)benzonitrile

C12H13BrN2 — CID 103525231

IUPAC5-bromo-2-(3-methylbut-2-enylamino)benzonitrile
SMILESCC(C)=CCNc1ccc(Br)cc1C#N
InChIInChI=1S/C12H13BrN2/c1-9(2)5-6-15-12-4-3-11(13)7-10(12)8-14/h3-5,7,15H,6H2,1-2H3
InChIKeySTFATAYMGAKIQI-UHFFFAOYSA-N
MW265.15 g/mol
LogP3.70
Rot. Bonds3

About 5-bromo-2-(3-methylbut-2-enylamino)benzonitrile

5-bromo-2-(3-methylbut-2-enylamino)benzonitrile (PubChem CID 103525231) has the molecular formula C12H13BrN2 and a molecular weight of 265.15 g/mol. Its IUPAC name is 5-bromo-2-(3-methylbut-2-enylamino)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(3-methylbut-2-enylamino)benzonitrile
PubChem CID103525231
Molecular FormulaC12H13BrN2
Molecular Weight265.15 g/mol
Exact Mass264.03
IUPAC Name5-bromo-2-(3-methylbut-2-enylamino)benzonitrile
SMILESCC(C)=CCNc1ccc(Br)cc1C#N
InChIInChI=1S/C12H13BrN2/c1-9(2)5-6-15-12-4-3-11(13)7-10(12)8-14/h3-5,7,15H,6H2,1-2H3
InChIKeySTFATAYMGAKIQI-UHFFFAOYSA-N
XLogP3.70
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-N-(3-methylbut-2-enyl)benzene-1,2-diamine
CID 106182111
2,4-dibromo-N-(3-methylbut-2-enyl)aniline
CID 107899791
5-bromo-2-(prop-2-ynylamino)benzonitrile
CID 82708252
N-[2-(4-bromo-2-cyanoanilino)ethyl]acetamide
CID 75519932
5-bromo-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]amino]benzonitrile
CID 82708010
2-bromo-4-(3-methylbut-2-enylamino)benzonitrile
CID 106188967
5-bromo-2-methoxy-N-(3-methylbut-2-enyl)aniline
CID 107899816
2-(4-bromo-2-cyanoanilino)acetamide
CID 58118512
4-bromo-2-(3-methylbut-2-enylamino)benzoic acid
CID 56648168
2-(4-bromo-2-cyanoanilino)-N-(4-bromophenyl)acetamide
CID 78994184
4-bromo-N-(3-methylbut-2-enyl)-2-(trifluoromethoxy)aniline
CID 107900413
5-bromo-2-[(4-tert-butylphenyl)methylamino]benzonitrile
CID 82693179

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-methylbut-2-enylamino)benzonitrile?
The IUPAC name of 5-bromo-2-(3-methylbut-2-enylamino)benzonitrile (CID 103525231) is 5-bromo-2-(3-methylbut-2-enylamino)benzonitrile.
What is the SMILES notation for 5-bromo-2-(3-methylbut-2-enylamino)benzonitrile?
The canonical SMILES for 5-bromo-2-(3-methylbut-2-enylamino)benzonitrile is CC(C)=CCNc1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-(3-methylbut-2-enylamino)benzonitrile?
The InChIKey is STFATAYMGAKIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2/c1-9(2)5-6-15-12-4-3-11(13)7-10(12)8-14/h3-5,7,15H,6H2,1-2H3.
What are the key properties of 5-bromo-2-(3-methylbut-2-enylamino)benzonitrile?
5-bromo-2-(3-methylbut-2-enylamino)benzonitrile has a molecular weight of 265.15 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-methylbut-2-enylamino)benzonitrile is sourced from PubChem (CID 103525231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).