2-(2-bicyclo[2.2.1]heptanylmethylamino)-3-nitropyridine-4-carbonitrile

C14H16N4O2 — CID 80712422

IUPAC2-(2-bicyclo[2.2.1]heptanylmethylamino)-3-nitropyridine-4-carbonitrile
SMILESN#Cc1ccnc(NCC2CC3CCC2C3)c1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O2/c15-7-11-3-4-16-14(13(11)18(19)20)17-8-12-6-9-1-2-10(12)5-9/h3-4,9-10,12H,1-2,5-6,8H2,(H,16,17)
InChIKeyUUBCABNUTARUMS-UHFFFAOYSA-N
MW272.31 g/mol
LogP2.71
Rot. Bonds4

About 2-(2-bicyclo[2.2.1]heptanylmethylamino)-3-nitropyridine-4-carbonitrile

2-(2-bicyclo[2.2.1]heptanylmethylamino)-3-nitropyridine-4-carbonitrile (PubChem CID 80712422) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanylmethylamino)-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanylmethylamino)-3-nitropyridine-4-carbonitrile
PubChem CID80712422
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name2-(2-bicyclo[2.2.1]heptanylmethylamino)-3-nitropyridine-4-carbonitrile
SMILESN#Cc1ccnc(NCC2CC3CCC2C3)c1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O2/c15-7-11-3-4-16-14(13(11)18(19)20)17-8-12-6-9-1-2-10(12)5-9/h3-4,9-10,12H,1-2,5-6,8H2,(H,16,17)
InChIKeyUUBCABNUTARUMS-UHFFFAOYSA-N
XLogP2.71
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethylamino)-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethylamino)-3-nitropyridine-4-carbonitrile (CID 80712422) is 2-(2-bicyclo[2.2.1]heptanylmethylamino)-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanylmethylamino)-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanylmethylamino)-3-nitropyridine-4-carbonitrile is N#Cc1ccnc(NCC2CC3CCC2C3)c1[N+](=O)[O-].
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanylmethylamino)-3-nitropyridine-4-carbonitrile?
The InChIKey is UUBCABNUTARUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c15-7-11-3-4-16-14(13(11)18(19)20)17-8-12-6-9-1-2-10(12)5-9/h3-4,9-10,12H,1-2,5-6,8H2,(H,16,17).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanylmethylamino)-3-nitropyridine-4-carbonitrile?
2-(2-bicyclo[2.2.1]heptanylmethylamino)-3-nitropyridine-4-carbonitrile has a molecular weight of 272.31 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanylmethylamino)-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 80712422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).