4-(bromomethyl)-N-(2,5-dimethylpyrrol-1-yl)benzamide

C14H15BrN2O — CID 102851818

IUPAC4-(bromomethyl)-N-(2,5-dimethylpyrrol-1-yl)benzamide
SMILESCc1ccc(C)n1NC(=O)c1ccc(CBr)cc1
InChIInChI=1S/C14H15BrN2O/c1-10-3-4-11(2)17(10)16-14(18)13-7-5-12(9-15)6-8-13/h3-8H,9H2,1-2H3,(H,16,18)
InChIKeyBNFQQERQGFBTBI-UHFFFAOYSA-N
MW307.19 g/mol
LogP3.38
Rot. Bonds3

About 4-(bromomethyl)-N-(2,5-dimethylpyrrol-1-yl)benzamide

4-(bromomethyl)-N-(2,5-dimethylpyrrol-1-yl)benzamide (PubChem CID 102851818) has the molecular formula C14H15BrN2O and a molecular weight of 307.19 g/mol. Its IUPAC name is 4-(bromomethyl)-N-(2,5-dimethylpyrrol-1-yl)benzamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-(2,5-dimethylpyrrol-1-yl)benzamide
PubChem CID102851818
Molecular FormulaC14H15BrN2O
Molecular Weight307.19 g/mol
Exact Mass306.04
IUPAC Name4-(bromomethyl)-N-(2,5-dimethylpyrrol-1-yl)benzamide
SMILESCc1ccc(C)n1NC(=O)c1ccc(CBr)cc1
InChIInChI=1S/C14H15BrN2O/c1-10-3-4-11(2)17(10)16-14(18)13-7-5-12(9-15)6-8-13/h3-8H,9H2,1-2H3,(H,16,18)
InChIKeyBNFQQERQGFBTBI-UHFFFAOYSA-N
XLogP3.38
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-(2,5-dimethylpyrrol-1-yl)benzamide?
The IUPAC name of 4-(bromomethyl)-N-(2,5-dimethylpyrrol-1-yl)benzamide (CID 102851818) is 4-(bromomethyl)-N-(2,5-dimethylpyrrol-1-yl)benzamide.
What is the SMILES notation for 4-(bromomethyl)-N-(2,5-dimethylpyrrol-1-yl)benzamide?
The canonical SMILES for 4-(bromomethyl)-N-(2,5-dimethylpyrrol-1-yl)benzamide is Cc1ccc(C)n1NC(=O)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-N-(2,5-dimethylpyrrol-1-yl)benzamide?
The InChIKey is BNFQQERQGFBTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O/c1-10-3-4-11(2)17(10)16-14(18)13-7-5-12(9-15)6-8-13/h3-8H,9H2,1-2H3,(H,16,18).
What are the key properties of 4-(bromomethyl)-N-(2,5-dimethylpyrrol-1-yl)benzamide?
4-(bromomethyl)-N-(2,5-dimethylpyrrol-1-yl)benzamide has a molecular weight of 307.19 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-(2,5-dimethylpyrrol-1-yl)benzamide is sourced from PubChem (CID 102851818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).