2-amino-4-bromo-N'-cyclobutyl-1H-pyrrole-3-carboximidamide

C9H13BrN4 — CID 137304725

IUPAC2-amino-4-bromo-N'-cyclobutyl-1H-pyrrole-3-carboximidamide
SMILESN/C(=N\C1CCC1)c1c(Br)c[nH]c1N
InChIInChI=1S/C9H13BrN4/c10-6-4-13-8(11)7(6)9(12)14-5-2-1-3-5/h4-5,13H,1-3,11H2,(H2,12,14)
InChIKeyCEFIKQHVKCVCAE-UHFFFAOYSA-N
MW257.13 g/mol
LogP1.62
Rot. Bonds2

About 2-amino-4-bromo-N'-cyclobutyl-1H-pyrrole-3-carboximidamide

2-amino-4-bromo-N'-cyclobutyl-1H-pyrrole-3-carboximidamide (PubChem CID 137304725) has the molecular formula C9H13BrN4 and a molecular weight of 257.13 g/mol. Its IUPAC name is 2-amino-4-bromo-N'-cyclobutyl-1H-pyrrole-3-carboximidamide.

Molecular Properties

Compound Name2-amino-4-bromo-N'-cyclobutyl-1H-pyrrole-3-carboximidamide
PubChem CID137304725
Molecular FormulaC9H13BrN4
Molecular Weight257.13 g/mol
Exact Mass256.03
IUPAC Name2-amino-4-bromo-N'-cyclobutyl-1H-pyrrole-3-carboximidamide
SMILESN/C(=N\C1CCC1)c1c(Br)c[nH]c1N
InChIInChI=1S/C9H13BrN4/c10-6-4-13-8(11)7(6)9(12)14-5-2-1-3-5/h4-5,13H,1-3,11H2,(H2,12,14)
InChIKeyCEFIKQHVKCVCAE-UHFFFAOYSA-N
XLogP1.62
TPSA80.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-N'-cyclobutyl-1H-pyrrole-3-carboximidamide?
The IUPAC name of 2-amino-4-bromo-N'-cyclobutyl-1H-pyrrole-3-carboximidamide (CID 137304725) is 2-amino-4-bromo-N'-cyclobutyl-1H-pyrrole-3-carboximidamide.
What is the SMILES notation for 2-amino-4-bromo-N'-cyclobutyl-1H-pyrrole-3-carboximidamide?
The canonical SMILES for 2-amino-4-bromo-N'-cyclobutyl-1H-pyrrole-3-carboximidamide is N/C(=N\C1CCC1)c1c(Br)c[nH]c1N.
What is the InChIKey of 2-amino-4-bromo-N'-cyclobutyl-1H-pyrrole-3-carboximidamide?
The InChIKey is CEFIKQHVKCVCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4/c10-6-4-13-8(11)7(6)9(12)14-5-2-1-3-5/h4-5,13H,1-3,11H2,(H2,12,14).
What are the key properties of 2-amino-4-bromo-N'-cyclobutyl-1H-pyrrole-3-carboximidamide?
2-amino-4-bromo-N'-cyclobutyl-1H-pyrrole-3-carboximidamide has a molecular weight of 257.13 g/mol, XLogP of 1.62, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-N'-cyclobutyl-1H-pyrrole-3-carboximidamide is sourced from PubChem (CID 137304725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).