1-(cyclohexylmethyl)-5-nitropyrrolo[2,3-b]pyridine

C14H17N3O2 — CID 90152555

IUPAC1-(cyclohexylmethyl)-5-nitropyrrolo[2,3-b]pyridine
SMILESO=[N+]([O-])c1cnc2c(ccn2CC2CCCCC2)c1
InChIInChI=1S/C14H17N3O2/c18-17(19)13-8-12-6-7-16(14(12)15-9-13)10-11-4-2-1-3-5-11/h6-9,11H,1-5,10H2
InChIKeyMHBRKMMCEZZOJW-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.52
Rot. Bonds3

About 1-(cyclohexylmethyl)-5-nitropyrrolo[2,3-b]pyridine

1-(cyclohexylmethyl)-5-nitropyrrolo[2,3-b]pyridine (PubChem CID 90152555) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-5-nitropyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-5-nitropyrrolo[2,3-b]pyridine
PubChem CID90152555
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name1-(cyclohexylmethyl)-5-nitropyrrolo[2,3-b]pyridine
SMILESO=[N+]([O-])c1cnc2c(ccn2CC2CCCCC2)c1
InChIInChI=1S/C14H17N3O2/c18-17(19)13-8-12-6-7-16(14(12)15-9-13)10-11-4-2-1-3-5-11/h6-9,11H,1-5,10H2
InChIKeyMHBRKMMCEZZOJW-UHFFFAOYSA-N
XLogP3.52
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.52
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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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-5-nitropyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(cyclohexylmethyl)-5-nitropyrrolo[2,3-b]pyridine (CID 90152555) is 1-(cyclohexylmethyl)-5-nitropyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(cyclohexylmethyl)-5-nitropyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(cyclohexylmethyl)-5-nitropyrrolo[2,3-b]pyridine is O=[N+]([O-])c1cnc2c(ccn2CC2CCCCC2)c1.
What is the InChIKey of 1-(cyclohexylmethyl)-5-nitropyrrolo[2,3-b]pyridine?
The InChIKey is MHBRKMMCEZZOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c18-17(19)13-8-12-6-7-16(14(12)15-9-13)10-11-4-2-1-3-5-11/h6-9,11H,1-5,10H2.
What are the key properties of 1-(cyclohexylmethyl)-5-nitropyrrolo[2,3-b]pyridine?
1-(cyclohexylmethyl)-5-nitropyrrolo[2,3-b]pyridine has a molecular weight of 259.31 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-5-nitropyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90152555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).