1-(5-methyl-4-nitro-2-pyridinyl)pyrrole-2-carbonitrile

C11H8N4O2 — CID 114653217

IUPAC1-(5-methyl-4-nitro-2-pyridinyl)pyrrole-2-carbonitrile
SMILESCc1cnc(-n2cccc2C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8N4O2/c1-8-7-13-11(5-10(8)15(16)17)14-4-2-3-9(14)6-12/h2-5,7H,1H3
InChIKeyUYYCRKNBCSOABU-UHFFFAOYSA-N
MW228.21 g/mol
LogP1.96
Rot. Bonds2

About 1-(5-methyl-4-nitro-2-pyridinyl)pyrrole-2-carbonitrile

1-(5-methyl-4-nitro-2-pyridinyl)pyrrole-2-carbonitrile (PubChem CID 114653217) has the molecular formula C11H8N4O2 and a molecular weight of 228.21 g/mol. Its IUPAC name is 1-(5-methyl-4-nitro-2-pyridinyl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-(5-methyl-4-nitro-2-pyridinyl)pyrrole-2-carbonitrile
PubChem CID114653217
Molecular FormulaC11H8N4O2
Molecular Weight228.21 g/mol
Exact Mass228.06
IUPAC Name1-(5-methyl-4-nitro-2-pyridinyl)pyrrole-2-carbonitrile
SMILESCc1cnc(-n2cccc2C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8N4O2/c1-8-7-13-11(5-10(8)15(16)17)14-4-2-3-9(14)6-12/h2-5,7H,1H3
InChIKeyUYYCRKNBCSOABU-UHFFFAOYSA-N
XLogP1.96
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(6-amino-5-nitro-2-pyridinyl)pyrrole-2-carbonitrile
CID 114655593
1-(3-nitro-2-pyridinyl)pyrrole-2-carbonitrile
CID 114653386
1-(3-nitroquinolin-4-yl)pyrrole-2-carbonitrile
CID 114653212
5-methyl-4-nitro-2-pyrazol-1-ylpyridine
CID 83272029
6-(2-cyanopyrrol-1-yl)pyridine-3-carbonitrile
CID 114650786
1-(5-bromo-2-pyridinyl)pyrrole-2-carbonitrile
CID 114652110
4-(2-cyanopyrrol-1-yl)-2-nitrobenzoic acid
CID 114650597
1-(3-methylsulfonyl-2-nitrophenyl)pyrrole-2-carbonitrile
CID 114653403
4-(5-methyl-4-nitro-2-pyridinyl)morpholine-2-carbonitrile
CID 83268548
1-(4,6-dimethylpyrimidin-2-yl)pyrrole-2-carbonitrile
CID 114653466
4-(2-cyanopyrrol-1-yl)-6-methylpyridine-3-carboxylic acid
CID 114650578
[1-(5-methyl-4-nitro-2-pyridinyl)azetidin-3-yl]methanol
CID 83271569

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-4-nitro-2-pyridinyl)pyrrole-2-carbonitrile?
The IUPAC name of 1-(5-methyl-4-nitro-2-pyridinyl)pyrrole-2-carbonitrile (CID 114653217) is 1-(5-methyl-4-nitro-2-pyridinyl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-(5-methyl-4-nitro-2-pyridinyl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-(5-methyl-4-nitro-2-pyridinyl)pyrrole-2-carbonitrile is Cc1cnc(-n2cccc2C#N)cc1[N+](=O)[O-].
What is the InChIKey of 1-(5-methyl-4-nitro-2-pyridinyl)pyrrole-2-carbonitrile?
The InChIKey is UYYCRKNBCSOABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2/c1-8-7-13-11(5-10(8)15(16)17)14-4-2-3-9(14)6-12/h2-5,7H,1H3.
What are the key properties of 1-(5-methyl-4-nitro-2-pyridinyl)pyrrole-2-carbonitrile?
1-(5-methyl-4-nitro-2-pyridinyl)pyrrole-2-carbonitrile has a molecular weight of 228.21 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-4-nitro-2-pyridinyl)pyrrole-2-carbonitrile is sourced from PubChem (CID 114653217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).