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

C11H10BrNO — CID 115769506

IUPAC4-bromo-3-methyl-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C11H10BrNO/c1-3-6-13-11(14)9-4-5-10(12)8(2)7-9/h1,4-5,7H,6H2,2H3,(H,13,14)
InChIKeyZNEDSDGJZBKNSN-UHFFFAOYSA-N
MW252.11 g/mol
LogP2.12
Rot. Bonds2

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

4-bromo-3-methyl-N-prop-2-ynylbenzamide (PubChem CID 115769506) has the molecular formula C11H10BrNO and a molecular weight of 252.11 g/mol. Its IUPAC name is 4-bromo-3-methyl-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name4-bromo-3-methyl-N-prop-2-ynylbenzamide
PubChem CID115769506
Molecular FormulaC11H10BrNO
Molecular Weight252.11 g/mol
Exact Mass250.99
IUPAC Name4-bromo-3-methyl-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C11H10BrNO/c1-3-6-13-11(14)9-4-5-10(12)8(2)7-9/h1,4-5,7H,6H2,2H3,(H,13,14)
InChIKeyZNEDSDGJZBKNSN-UHFFFAOYSA-N
XLogP2.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.11
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-N-prop-2-ynylbenzamide?
The IUPAC name of 4-bromo-3-methyl-N-prop-2-ynylbenzamide (CID 115769506) is 4-bromo-3-methyl-N-prop-2-ynylbenzamide.
What is the SMILES notation for 4-bromo-3-methyl-N-prop-2-ynylbenzamide?
The canonical SMILES for 4-bromo-3-methyl-N-prop-2-ynylbenzamide is C#CCNC(=O)c1ccc(Br)c(C)c1.
What is the InChIKey of 4-bromo-3-methyl-N-prop-2-ynylbenzamide?
The InChIKey is ZNEDSDGJZBKNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO/c1-3-6-13-11(14)9-4-5-10(12)8(2)7-9/h1,4-5,7H,6H2,2H3,(H,13,14).
What are the key properties of 4-bromo-3-methyl-N-prop-2-ynylbenzamide?
4-bromo-3-methyl-N-prop-2-ynylbenzamide has a molecular weight of 252.11 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-N-prop-2-ynylbenzamide is sourced from PubChem (CID 115769506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).