3-bromo-4-methoxy-N-(1H-pyrrol-3-ylmethyl)benzamide

C13H13BrN2O2 — CID 114181973

IUPAC3-bromo-4-methoxy-N-(1H-pyrrol-3-ylmethyl)benzamide
SMILESCOc1ccc(C(=O)NCc2cc[nH]c2)cc1Br
InChIInChI=1S/C13H13BrN2O2/c1-18-12-3-2-10(6-11(12)14)13(17)16-8-9-4-5-15-7-9/h2-7,15H,8H2,1H3,(H,16,17)
InChIKeyUHYMDAQADOCNJJ-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.72
Rot. Bonds4

About 3-bromo-4-methoxy-N-(1H-pyrrol-3-ylmethyl)benzamide

3-bromo-4-methoxy-N-(1H-pyrrol-3-ylmethyl)benzamide (PubChem CID 114181973) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-(1H-pyrrol-3-ylmethyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-(1H-pyrrol-3-ylmethyl)benzamide
PubChem CID114181973
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name3-bromo-4-methoxy-N-(1H-pyrrol-3-ylmethyl)benzamide
SMILESCOc1ccc(C(=O)NCc2cc[nH]c2)cc1Br
InChIInChI=1S/C13H13BrN2O2/c1-18-12-3-2-10(6-11(12)14)13(17)16-8-9-4-5-15-7-9/h2-7,15H,8H2,1H3,(H,16,17)
InChIKeyUHYMDAQADOCNJJ-UHFFFAOYSA-N
XLogP2.72
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 60735936
3-bromo-4-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 27259778
3-bromo-4-chloro-N-(1H-pyrrol-3-ylmethyl)benzamide
CID 106385065
3,4-dimethyl-N-(1H-pyrrol-3-ylmethyl)benzamide
CID 110782670
3-bromo-N-[2-[(3-bromo-4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
CID 5120217
3-amino-4-bromo-N-(1H-pyrrol-3-ylmethyl)benzamide
CID 106384894
3-bromo-N-(furan-3-ylmethyl)-4-methoxybenzamide
CID 47034242
(3-bromo-4-methoxyphenyl)-(1H-pyrrol-3-yl)methanone
CID 63750525
3-bromo-N-ethyl-4-methoxybenzamide
CID 51200283
N-[(3-bromo-4-methoxyphenyl)methyl]benzamide
CID 72547442
2-bromo-N-(1H-pyrrol-3-ylmethyl)pyridine-4-carboxamide
CID 106384629
N-[(3,4-dimethoxyphenyl)methyl]-2-(1H-pyrrol-3-yl)acetamide
CID 110769143

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-(1H-pyrrol-3-ylmethyl)benzamide?
The IUPAC name of 3-bromo-4-methoxy-N-(1H-pyrrol-3-ylmethyl)benzamide (CID 114181973) is 3-bromo-4-methoxy-N-(1H-pyrrol-3-ylmethyl)benzamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-(1H-pyrrol-3-ylmethyl)benzamide?
The canonical SMILES for 3-bromo-4-methoxy-N-(1H-pyrrol-3-ylmethyl)benzamide is COc1ccc(C(=O)NCc2cc[nH]c2)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-(1H-pyrrol-3-ylmethyl)benzamide?
The InChIKey is UHYMDAQADOCNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-18-12-3-2-10(6-11(12)14)13(17)16-8-9-4-5-15-7-9/h2-7,15H,8H2,1H3,(H,16,17).
What are the key properties of 3-bromo-4-methoxy-N-(1H-pyrrol-3-ylmethyl)benzamide?
3-bromo-4-methoxy-N-(1H-pyrrol-3-ylmethyl)benzamide has a molecular weight of 309.16 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-(1H-pyrrol-3-ylmethyl)benzamide is sourced from PubChem (CID 114181973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).