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

C12H12BrN3O — CID 106384894

IUPAC3-amino-4-bromo-N-(1H-pyrrol-3-ylmethyl)benzamide
SMILESNc1cc(C(=O)NCc2cc[nH]c2)ccc1Br
InChIInChI=1S/C12H12BrN3O/c13-10-2-1-9(5-11(10)14)12(17)16-7-8-3-4-15-6-8/h1-6,15H,7,14H2,(H,16,17)
InChIKeyPCSAIERMBCINBA-UHFFFAOYSA-N
MW294.15 g/mol
LogP2.29
Rot. Bonds3

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

3-amino-4-bromo-N-(1H-pyrrol-3-ylmethyl)benzamide (PubChem CID 106384894) has the molecular formula C12H12BrN3O and a molecular weight of 294.15 g/mol. Its IUPAC name is 3-amino-4-bromo-N-(1H-pyrrol-3-ylmethyl)benzamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-(1H-pyrrol-3-ylmethyl)benzamide
PubChem CID106384894
Molecular FormulaC12H12BrN3O
Molecular Weight294.15 g/mol
Exact Mass293.02
IUPAC Name3-amino-4-bromo-N-(1H-pyrrol-3-ylmethyl)benzamide
SMILESNc1cc(C(=O)NCc2cc[nH]c2)ccc1Br
InChIInChI=1S/C12H12BrN3O/c13-10-2-1-9(5-11(10)14)12(17)16-7-8-3-4-15-6-8/h1-6,15H,7,14H2,(H,16,17)
InChIKeyPCSAIERMBCINBA-UHFFFAOYSA-N
XLogP2.29
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-chloro-N-(1H-pyrrol-3-ylmethyl)benzamide
CID 106385065
3-bromo-4-methoxy-N-(1H-pyrrol-3-ylmethyl)benzamide
CID 114181973
3,4-dimethyl-N-(1H-pyrrol-3-ylmethyl)benzamide
CID 110782670
2-bromo-N-(1H-pyrrol-3-ylmethyl)pyridine-4-carboxamide
CID 106384629
2,4-dibromo-N-(1H-pyrrol-3-ylmethyl)benzamide
CID 106385030
2-(aminomethyl)-N-(1H-pyrrol-3-ylmethyl)pyridine-4-carboxamide
CID 106384825
4-bromo-N-(1H-pyrrol-3-ylmethyl)-1H-pyrrole-2-carboxamide
CID 106385056
3-amino-4-bromo-N-(thiophen-2-ylmethyl)benzamide
CID 61093192
3-amino-4-bromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 82882800
3-amino-4-bromo-N-(2-methylpropyl)benzamide
CID 39369897
3-acetamido-N-(1H-pyrrol-3-ylmethyl)benzamide
CID 110794149
3-amino-4-bromo-N-(2-hydroxypropyl)benzamide
CID 61094213

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-(1H-pyrrol-3-ylmethyl)benzamide?
The IUPAC name of 3-amino-4-bromo-N-(1H-pyrrol-3-ylmethyl)benzamide (CID 106384894) is 3-amino-4-bromo-N-(1H-pyrrol-3-ylmethyl)benzamide.
What is the SMILES notation for 3-amino-4-bromo-N-(1H-pyrrol-3-ylmethyl)benzamide?
The canonical SMILES for 3-amino-4-bromo-N-(1H-pyrrol-3-ylmethyl)benzamide is Nc1cc(C(=O)NCc2cc[nH]c2)ccc1Br.
What is the InChIKey of 3-amino-4-bromo-N-(1H-pyrrol-3-ylmethyl)benzamide?
The InChIKey is PCSAIERMBCINBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O/c13-10-2-1-9(5-11(10)14)12(17)16-7-8-3-4-15-6-8/h1-6,15H,7,14H2,(H,16,17).
What are the key properties of 3-amino-4-bromo-N-(1H-pyrrol-3-ylmethyl)benzamide?
3-amino-4-bromo-N-(1H-pyrrol-3-ylmethyl)benzamide has a molecular weight of 294.15 g/mol, XLogP of 2.29, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-(1H-pyrrol-3-ylmethyl)benzamide is sourced from PubChem (CID 106384894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).