2-isocyanato-4,5-dimethyl-1H-pyrrole-3-carbonitrile

C8H7N3O — CID 142662027

IUPAC2-isocyanato-4,5-dimethyl-1H-pyrrole-3-carbonitrile
SMILESCc1[nH]c(N=C=O)c(C#N)c1C
InChIInChI=1S/C8H7N3O/c1-5-6(2)11-8(10-4-12)7(5)3-9/h11H,1-2H3
InChIKeyFOHKZOXJDVLKFY-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.47
Rot. Bonds1

About 2-isocyanato-4,5-dimethyl-1H-pyrrole-3-carbonitrile

2-isocyanato-4,5-dimethyl-1H-pyrrole-3-carbonitrile (PubChem CID 142662027) has the molecular formula C8H7N3O and a molecular weight of 161.16 g/mol. Its IUPAC name is 2-isocyanato-4,5-dimethyl-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-isocyanato-4,5-dimethyl-1H-pyrrole-3-carbonitrile
PubChem CID142662027
Molecular FormulaC8H7N3O
Molecular Weight161.16 g/mol
Exact Mass161.06
IUPAC Name2-isocyanato-4,5-dimethyl-1H-pyrrole-3-carbonitrile
SMILESCc1[nH]c(N=C=O)c(C#N)c1C
InChIInChI=1S/C8H7N3O/c1-5-6(2)11-8(10-4-12)7(5)3-9/h11H,1-2H3
InChIKeyFOHKZOXJDVLKFY-UHFFFAOYSA-N
XLogP1.47
TPSA69.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)propanamide
CID 134105431
ethane;2,3,4,5-tetramethyl-1H-pyrrole
CID 91515820
5-ethyl-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 595327
(4-cyanato-2,3-diisocyanato-5,6-dimethylphenyl) cyanate
CID 118068005
2,6-difluoro-4-isocyanatobenzonitrile
CID 169352771
2-hydroxy-4-methyl-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 11679891
2-hydroxy-4-methylsulfanyl-5-nitroso-1H-pyrrole-3-carbonitrile
CID 135443707
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile
CID 168656824
5-[(3-cyanophenyl)diazenyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 136729022
5-[(2-chlorophenyl)diazenyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 136677013
2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile
CID 168662736
5-chloro-6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
CID 30772169

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-4,5-dimethyl-1H-pyrrole-3-carbonitrile?
The IUPAC name of 2-isocyanato-4,5-dimethyl-1H-pyrrole-3-carbonitrile (CID 142662027) is 2-isocyanato-4,5-dimethyl-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 2-isocyanato-4,5-dimethyl-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 2-isocyanato-4,5-dimethyl-1H-pyrrole-3-carbonitrile is Cc1[nH]c(N=C=O)c(C#N)c1C.
What is the InChIKey of 2-isocyanato-4,5-dimethyl-1H-pyrrole-3-carbonitrile?
The InChIKey is FOHKZOXJDVLKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O/c1-5-6(2)11-8(10-4-12)7(5)3-9/h11H,1-2H3.
What are the key properties of 2-isocyanato-4,5-dimethyl-1H-pyrrole-3-carbonitrile?
2-isocyanato-4,5-dimethyl-1H-pyrrole-3-carbonitrile has a molecular weight of 161.16 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-4,5-dimethyl-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 142662027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).