1-cyclohexyl-3-methyl-5-nitropyrrolo[2,3-b]pyridine

C14H17N3O2 — CID 169173154

IUPAC1-cyclohexyl-3-methyl-5-nitropyrrolo[2,3-b]pyridine
SMILESCc1cn(C2CCCCC2)c2ncc([N+](=O)[O-])cc12
InChIInChI=1S/C14H17N3O2/c1-10-9-16(11-5-3-2-4-6-11)14-13(10)7-12(8-15-14)17(18)19/h7-9,11H,2-6H2,1H3
InChIKeyPYKFIPAQCPXPHR-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.76
Rot. Bonds2

About 1-cyclohexyl-3-methyl-5-nitropyrrolo[2,3-b]pyridine

1-cyclohexyl-3-methyl-5-nitropyrrolo[2,3-b]pyridine (PubChem CID 169173154) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-cyclohexyl-3-methyl-5-nitropyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-cyclohexyl-3-methyl-5-nitropyrrolo[2,3-b]pyridine
PubChem CID169173154
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name1-cyclohexyl-3-methyl-5-nitropyrrolo[2,3-b]pyridine
SMILESCc1cn(C2CCCCC2)c2ncc([N+](=O)[O-])cc12
InChIInChI=1S/C14H17N3O2/c1-10-9-16(11-5-3-2-4-6-11)14-13(10)7-12(8-15-14)17(18)19/h7-9,11H,2-6H2,1H3
InChIKeyPYKFIPAQCPXPHR-UHFFFAOYSA-N
XLogP3.76
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-methyl-5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine
CID 169173133
1-(cyclohexylmethyl)-5-nitropyrrolo[2,3-b]pyridine
CID 90152555
N-methyl-1-(3-methyl-5-nitro-2-pyridinyl)piperidin-3-amine
CID 62545492
N-cycloheptyl-N'-(3-methyl-5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 115306690
N-methyl-3-(4-nitropyrazol-1-yl)cycloheptan-1-amine
CID 121419975
1-(3-methyl-5-nitro-2-pyridinyl)piperidine-2-carboxylic acid
CID 62477365
N-(3-methyl-5-nitro-2-pyridinyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 78951023
1-(3-methyl-5-nitro-2-pyridinyl)piperidin-4-ol
CID 62477755
3-methyl-5-nitro-N-piperidin-1-ylpyridin-2-amine
CID 83025553
1-(3-methyl-5-nitro-2-pyridinyl)pyrrolidine-3,4-diol
CID 106673378
1-methyl-5-nitro-2H-pyrazolo[3,4-b]pyridin-3-one
CID 67989684
2-N-(3-methyl-5-nitro-2-pyridinyl)cyclohexane-1,2-diamine
CID 55080985

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-methyl-5-nitropyrrolo[2,3-b]pyridine?
The IUPAC name of 1-cyclohexyl-3-methyl-5-nitropyrrolo[2,3-b]pyridine (CID 169173154) is 1-cyclohexyl-3-methyl-5-nitropyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-cyclohexyl-3-methyl-5-nitropyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-cyclohexyl-3-methyl-5-nitropyrrolo[2,3-b]pyridine is Cc1cn(C2CCCCC2)c2ncc([N+](=O)[O-])cc12.
What is the InChIKey of 1-cyclohexyl-3-methyl-5-nitropyrrolo[2,3-b]pyridine?
The InChIKey is PYKFIPAQCPXPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-10-9-16(11-5-3-2-4-6-11)14-13(10)7-12(8-15-14)17(18)19/h7-9,11H,2-6H2,1H3.
What are the key properties of 1-cyclohexyl-3-methyl-5-nitropyrrolo[2,3-b]pyridine?
1-cyclohexyl-3-methyl-5-nitropyrrolo[2,3-b]pyridine has a molecular weight of 259.31 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-methyl-5-nitropyrrolo[2,3-b]pyridine is sourced from PubChem (CID 169173154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).