2-bromo-5-[(Z)-ethylideneamino]-4-isocyano-1H-pyrrole-3-carbonitrile

C8H5BrN4 — CID 59871210

IUPAC2-bromo-5-[(Z)-ethylideneamino]-4-isocyano-1H-pyrrole-3-carbonitrile
SMILES[C-]#[N+]c1c(/N=C\C)[nH]c(Br)c1C#N
InChIInChI=1S/C8H5BrN4/c1-3-12-8-6(11-2)5(4-10)7(9)13-8/h3,13H,1H3/b12-3-
InChIKeyUXSARIWIROHUOT-BASWHVEKSA-N
MW237.06 g/mol
LogP2.92
Rot. Bonds1

About 2-bromo-5-[(Z)-ethylideneamino]-4-isocyano-1H-pyrrole-3-carbonitrile

2-bromo-5-[(Z)-ethylideneamino]-4-isocyano-1H-pyrrole-3-carbonitrile (PubChem CID 59871210) has the molecular formula C8H5BrN4 and a molecular weight of 237.06 g/mol. Its IUPAC name is 2-bromo-5-[(Z)-ethylideneamino]-4-isocyano-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-bromo-5-[(Z)-ethylideneamino]-4-isocyano-1H-pyrrole-3-carbonitrile
PubChem CID59871210
Molecular FormulaC8H5BrN4
Molecular Weight237.06 g/mol
Exact Mass235.97
IUPAC Name2-bromo-5-[(Z)-ethylideneamino]-4-isocyano-1H-pyrrole-3-carbonitrile
SMILES[C-]#[N+]c1c(/N=C\C)[nH]c(Br)c1C#N
InChIInChI=1S/C8H5BrN4/c1-3-12-8-6(11-2)5(4-10)7(9)13-8/h3,13H,1H3/b12-3-
InChIKeyUXSARIWIROHUOT-BASWHVEKSA-N
XLogP2.92
TPSA56.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.06
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(Z)-ethylideneamino]-4-isocyano-1H-pyrrole-3-carbonitrile?
The IUPAC name of 2-bromo-5-[(Z)-ethylideneamino]-4-isocyano-1H-pyrrole-3-carbonitrile (CID 59871210) is 2-bromo-5-[(Z)-ethylideneamino]-4-isocyano-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 2-bromo-5-[(Z)-ethylideneamino]-4-isocyano-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 2-bromo-5-[(Z)-ethylideneamino]-4-isocyano-1H-pyrrole-3-carbonitrile is [C-]#[N+]c1c(/N=C\C)[nH]c(Br)c1C#N.
What is the InChIKey of 2-bromo-5-[(Z)-ethylideneamino]-4-isocyano-1H-pyrrole-3-carbonitrile?
The InChIKey is UXSARIWIROHUOT-BASWHVEKSA-N. The full InChI is InChI=1S/C8H5BrN4/c1-3-12-8-6(11-2)5(4-10)7(9)13-8/h3,13H,1H3/b12-3-.
What are the key properties of 2-bromo-5-[(Z)-ethylideneamino]-4-isocyano-1H-pyrrole-3-carbonitrile?
2-bromo-5-[(Z)-ethylideneamino]-4-isocyano-1H-pyrrole-3-carbonitrile has a molecular weight of 237.06 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(Z)-ethylideneamino]-4-isocyano-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 59871210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).