4-amino-5-bromo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile

C10H12BrN3O — CID 100775429

IUPAC4-amino-5-bromo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile
SMILESN#Cc1cc(N)c(Br)n1C[C@@H]1CCCO1
InChIInChI=1S/C10H12BrN3O/c11-10-9(13)4-7(5-12)14(10)6-8-2-1-3-15-8/h4,8H,1-3,6,13H2/t8-/m0/s1
InChIKeyMANBFAACAYHGSL-QMMMGPOBSA-N
MW270.13 g/mol
LogP1.88
Rot. Bonds2

About 4-amino-5-bromo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile

4-amino-5-bromo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile (PubChem CID 100775429) has the molecular formula C10H12BrN3O and a molecular weight of 270.13 g/mol. Its IUPAC name is 4-amino-5-bromo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-5-bromo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile
PubChem CID100775429
Molecular FormulaC10H12BrN3O
Molecular Weight270.13 g/mol
Exact Mass269.02
IUPAC Name4-amino-5-bromo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile
SMILESN#Cc1cc(N)c(Br)n1C[C@@H]1CCCO1
InChIInChI=1S/C10H12BrN3O/c11-10-9(13)4-7(5-12)14(10)6-8-2-1-3-15-8/h4,8H,1-3,6,13H2/t8-/m0/s1
InChIKeyMANBFAACAYHGSL-QMMMGPOBSA-N
XLogP1.88
TPSA63.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-bromo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile?
The IUPAC name of 4-amino-5-bromo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile (CID 100775429) is 4-amino-5-bromo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-5-bromo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-5-bromo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile is N#Cc1cc(N)c(Br)n1C[C@@H]1CCCO1.
What is the InChIKey of 4-amino-5-bromo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile?
The InChIKey is MANBFAACAYHGSL-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12BrN3O/c11-10-9(13)4-7(5-12)14(10)6-8-2-1-3-15-8/h4,8H,1-3,6,13H2/t8-/m0/s1.
What are the key properties of 4-amino-5-bromo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile?
4-amino-5-bromo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile has a molecular weight of 270.13 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-bromo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 100775429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).