3-bromo-4-methyl-N-prop-2-enylbenzamide

C11H12BrNO — CID 2982332

IUPAC3-bromo-4-methyl-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C11H12BrNO/c1-3-6-13-11(14)9-5-4-8(2)10(12)7-9/h3-5,7H,1,6H2,2H3,(H,13,14)
InChIKeyYXMFGAVNNFVBAX-UHFFFAOYSA-N
MW254.13 g/mol
LogP2.67
Rot. Bonds3

About 3-bromo-4-methyl-N-prop-2-enylbenzamide

3-bromo-4-methyl-N-prop-2-enylbenzamide (PubChem CID 2982332) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name3-bromo-4-methyl-N-prop-2-enylbenzamide
PubChem CID2982332
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name3-bromo-4-methyl-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C11H12BrNO/c1-3-6-13-11(14)9-5-4-8(2)10(12)7-9/h3-5,7H,1,6H2,2H3,(H,13,14)
InChIKeyYXMFGAVNNFVBAX-UHFFFAOYSA-N
XLogP2.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-prop-2-enylbenzamide?
The IUPAC name of 3-bromo-4-methyl-N-prop-2-enylbenzamide (CID 2982332) is 3-bromo-4-methyl-N-prop-2-enylbenzamide.
What is the SMILES notation for 3-bromo-4-methyl-N-prop-2-enylbenzamide?
The canonical SMILES for 3-bromo-4-methyl-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccc(C)c(Br)c1.
What is the InChIKey of 3-bromo-4-methyl-N-prop-2-enylbenzamide?
The InChIKey is YXMFGAVNNFVBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO/c1-3-6-13-11(14)9-5-4-8(2)10(12)7-9/h3-5,7H,1,6H2,2H3,(H,13,14).
What are the key properties of 3-bromo-4-methyl-N-prop-2-enylbenzamide?
3-bromo-4-methyl-N-prop-2-enylbenzamide has a molecular weight of 254.13 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-prop-2-enylbenzamide is sourced from PubChem (CID 2982332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).