2-amino-5-bromo-4-isocyano-1H-pyrrole-3-carbonitrile

C6H3BrN4 — CID 20744085

IUPAC2-amino-5-bromo-4-isocyano-1H-pyrrole-3-carbonitrile
SMILES[C-]#[N+]c1c(Br)[nH]c(N)c1C#N
InChIInChI=1S/C6H3BrN4/c1-10-4-3(2-8)6(9)11-5(4)7/h11H,9H2
InChIKeyPHTCDSLKELLPLD-UHFFFAOYSA-N
MW211.02 g/mol
LogP1.78
Rot. Bonds

About 2-amino-5-bromo-4-isocyano-1H-pyrrole-3-carbonitrile

2-amino-5-bromo-4-isocyano-1H-pyrrole-3-carbonitrile (PubChem CID 20744085) has the molecular formula C6H3BrN4 and a molecular weight of 211.02 g/mol. Its IUPAC name is 2-amino-5-bromo-4-isocyano-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-bromo-4-isocyano-1H-pyrrole-3-carbonitrile
PubChem CID20744085
Molecular FormulaC6H3BrN4
Molecular Weight211.02 g/mol
Exact Mass209.95
IUPAC Name2-amino-5-bromo-4-isocyano-1H-pyrrole-3-carbonitrile
SMILES[C-]#[N+]c1c(Br)[nH]c(N)c1C#N
InChIInChI=1S/C6H3BrN4/c1-10-4-3(2-8)6(9)11-5(4)7/h11H,9H2
InChIKeyPHTCDSLKELLPLD-UHFFFAOYSA-N
XLogP1.78
TPSA69.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.02
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-4-isocyano-1H-pyrrole-3-carbonitrile?
The IUPAC name of 2-amino-5-bromo-4-isocyano-1H-pyrrole-3-carbonitrile (CID 20744085) is 2-amino-5-bromo-4-isocyano-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 2-amino-5-bromo-4-isocyano-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 2-amino-5-bromo-4-isocyano-1H-pyrrole-3-carbonitrile is [C-]#[N+]c1c(Br)[nH]c(N)c1C#N.
What is the InChIKey of 2-amino-5-bromo-4-isocyano-1H-pyrrole-3-carbonitrile?
The InChIKey is PHTCDSLKELLPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrN4/c1-10-4-3(2-8)6(9)11-5(4)7/h11H,9H2.
What are the key properties of 2-amino-5-bromo-4-isocyano-1H-pyrrole-3-carbonitrile?
2-amino-5-bromo-4-isocyano-1H-pyrrole-3-carbonitrile has a molecular weight of 211.02 g/mol, XLogP of 1.78, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-4-isocyano-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 20744085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).