N-(3-nitro-4-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide

C14H18N4O3 — CID 84599457

IUPACN-(3-nitro-4-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide
SMILESO=C(Nc1ccncc1[N+](=O)[O-])N1CCCC2CCCC21
InChIInChI=1S/C14H18N4O3/c19-14(16-11-6-7-15-9-13(11)18(20)21)17-8-2-4-10-3-1-5-12(10)17/h6-7,9-10,12H,1-5,8H2,(H,15,16,19)
InChIKeySDNYIWGEXWHPFI-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.79
Rot. Bonds2

About N-(3-nitro-4-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide

N-(3-nitro-4-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide (PubChem CID 84599457) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is N-(3-nitro-4-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide.

Molecular Properties

Compound NameN-(3-nitro-4-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide
PubChem CID84599457
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC NameN-(3-nitro-4-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide
SMILESO=C(Nc1ccncc1[N+](=O)[O-])N1CCCC2CCCC21
InChIInChI=1S/C14H18N4O3/c19-14(16-11-6-7-15-9-13(11)18(20)21)17-8-2-4-10-3-1-5-12(10)17/h6-7,9-10,12H,1-5,8H2,(H,15,16,19)
InChIKeySDNYIWGEXWHPFI-UHFFFAOYSA-N
XLogP2.79
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.79
H-Bond Donors ≤ 51
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 N-(3-nitro-4-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide?
The IUPAC name of N-(3-nitro-4-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide (CID 84599457) is N-(3-nitro-4-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide.
What is the SMILES notation for N-(3-nitro-4-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide?
The canonical SMILES for N-(3-nitro-4-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide is O=C(Nc1ccncc1[N+](=O)[O-])N1CCCC2CCCC21.
What is the InChIKey of N-(3-nitro-4-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide?
The InChIKey is SDNYIWGEXWHPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c19-14(16-11-6-7-15-9-13(11)18(20)21)17-8-2-4-10-3-1-5-12(10)17/h6-7,9-10,12H,1-5,8H2,(H,15,16,19).
What are the key properties of N-(3-nitro-4-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide?
N-(3-nitro-4-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide has a molecular weight of 290.32 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitro-4-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide is sourced from PubChem (CID 84599457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).