(4aR,8aR)-1-(4-nitro-1H-pyrazole-5-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one

C13H16N4O4 — CID 51422872

IUPAC(4aR,8aR)-1-(4-nitro-1H-pyrazole-5-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
SMILESO=C1CCN(C(=O)c2[nH]ncc2[N+](=O)[O-])[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C13H16N4O4/c18-11-5-6-16(9-4-2-1-3-8(9)11)13(19)12-10(17(20)21)7-14-15-12/h7-9H,1-6H2,(H,14,15)/t8-,9-/m1/s1
InChIKeyLVPVFWBIIFCUPN-RKDXNWHRSA-N
MW292.29 g/mol
LogP1.29
Rot. Bonds2

About (4aR,8aR)-1-(4-nitro-1H-pyrazole-5-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one

(4aR,8aR)-1-(4-nitro-1H-pyrazole-5-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (PubChem CID 51422872) has the molecular formula C13H16N4O4 and a molecular weight of 292.29 g/mol. Its IUPAC name is (4aR,8aR)-1-(4-nitro-1H-pyrazole-5-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one.

Molecular Properties

Compound Name(4aR,8aR)-1-(4-nitro-1H-pyrazole-5-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
PubChem CID51422872
Molecular FormulaC13H16N4O4
Molecular Weight292.29 g/mol
Exact Mass292.12
IUPAC Name(4aR,8aR)-1-(4-nitro-1H-pyrazole-5-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
SMILESO=C1CCN(C(=O)c2[nH]ncc2[N+](=O)[O-])[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C13H16N4O4/c18-11-5-6-16(9-4-2-1-3-8(9)11)13(19)12-10(17(20)21)7-14-15-12/h7-9H,1-6H2,(H,14,15)/t8-,9-/m1/s1
InChIKeyLVPVFWBIIFCUPN-RKDXNWHRSA-N
XLogP1.29
TPSA109.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.29
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 (4aR,8aR)-1-(4-nitro-1H-pyrazole-5-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The IUPAC name of (4aR,8aR)-1-(4-nitro-1H-pyrazole-5-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (CID 51422872) is (4aR,8aR)-1-(4-nitro-1H-pyrazole-5-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one.
What is the SMILES notation for (4aR,8aR)-1-(4-nitro-1H-pyrazole-5-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The canonical SMILES for (4aR,8aR)-1-(4-nitro-1H-pyrazole-5-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one is O=C1CCN(C(=O)c2[nH]ncc2[N+](=O)[O-])[C@@H]2CCCC[C@@H]12.
What is the InChIKey of (4aR,8aR)-1-(4-nitro-1H-pyrazole-5-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The InChIKey is LVPVFWBIIFCUPN-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H16N4O4/c18-11-5-6-16(9-4-2-1-3-8(9)11)13(19)12-10(17(20)21)7-14-15-12/h7-9H,1-6H2,(H,14,15)/t8-,9-/m1/s1.
What are the key properties of (4aR,8aR)-1-(4-nitro-1H-pyrazole-5-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
(4aR,8aR)-1-(4-nitro-1H-pyrazole-5-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one has a molecular weight of 292.29 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1-(4-nitro-1H-pyrazole-5-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one is sourced from PubChem (CID 51422872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).