4-(2-methylbut-3-en-2-ylamino)benzoyl bromide

C12H14BrNO — CID 137352511

IUPAC4-(2-methylbut-3-en-2-ylamino)benzoyl bromide
SMILESC=CC(C)(C)Nc1ccc(C(=O)Br)cc1
InChIInChI=1S/C12H14BrNO/c1-4-12(2,3)14-10-7-5-9(6-8-10)11(13)15/h4-8,14H,1H2,2-3H3
InChIKeyMAHLRUOJNAJBCD-UHFFFAOYSA-N
MW268.15 g/mol
LogP3.60
Rot. Bonds4

About 4-(2-methylbut-3-en-2-ylamino)benzoyl bromide

4-(2-methylbut-3-en-2-ylamino)benzoyl bromide (PubChem CID 137352511) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is 4-(2-methylbut-3-en-2-ylamino)benzoyl bromide.

Molecular Properties

Compound Name4-(2-methylbut-3-en-2-ylamino)benzoyl bromide
PubChem CID137352511
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name4-(2-methylbut-3-en-2-ylamino)benzoyl bromide
SMILESC=CC(C)(C)Nc1ccc(C(=O)Br)cc1
InChIInChI=1S/C12H14BrNO/c1-4-12(2,3)14-10-7-5-9(6-8-10)11(13)15/h4-8,14H,1H2,2-3H3
InChIKeyMAHLRUOJNAJBCD-UHFFFAOYSA-N
XLogP3.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-carbonobromidoylphenyl)propan-2-yl]benzoyl bromide
CID 139710745
ethene;prop-1-ene;terephthalic acid
CID 70629697
1-(2-methylbut-3-en-2-yl)-3-phenylurea
CID 14940484
N-tert-butyl-4-(prop-2-enylcarbamothioylamino)benzamide
CID 26169537
1-[4-(prop-2-enylamino)phenyl]ethanone
CID 21163521
bis(prop-1-ene);terephthalic acid
CID 159254525
4-(3,3-dimethylbutylamino)-N-prop-2-enylbenzamide
CID 55156001
4-[(2-amino-2-methylpropanoyl)amino]-N-prop-2-enylbenzamide
CID 61267193
1-[4-(2-methylbut-3-yn-2-ylamino)phenyl]ethanone
CID 114468251
1-(4-acetylphenyl)-3-[(E)-3,3-dimethylbut-1-enyl]urea
CID 108911352
N-(4-ethenylphenyl)-4-(2-methylbutan-2-yl)benzamide
CID 59270019
benzoyl bromide
CID 12056

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbut-3-en-2-ylamino)benzoyl bromide?
The IUPAC name of 4-(2-methylbut-3-en-2-ylamino)benzoyl bromide (CID 137352511) is 4-(2-methylbut-3-en-2-ylamino)benzoyl bromide.
What is the SMILES notation for 4-(2-methylbut-3-en-2-ylamino)benzoyl bromide?
The canonical SMILES for 4-(2-methylbut-3-en-2-ylamino)benzoyl bromide is C=CC(C)(C)Nc1ccc(C(=O)Br)cc1.
What is the InChIKey of 4-(2-methylbut-3-en-2-ylamino)benzoyl bromide?
The InChIKey is MAHLRUOJNAJBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO/c1-4-12(2,3)14-10-7-5-9(6-8-10)11(13)15/h4-8,14H,1H2,2-3H3.
What are the key properties of 4-(2-methylbut-3-en-2-ylamino)benzoyl bromide?
4-(2-methylbut-3-en-2-ylamino)benzoyl bromide has a molecular weight of 268.15 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbut-3-en-2-ylamino)benzoyl bromide is sourced from PubChem (CID 137352511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).