1-cyclodeca-2,5-dien-1-yl-3-nitropyrazole-4-carbonitrile

C14H16N4O2 — CID 54100700

IUPAC1-cyclodeca-2,5-dien-1-yl-3-nitropyrazole-4-carbonitrile
SMILESN#Cc1cn(C2C=CCC=CCCCC2)nc1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O2/c15-10-12-11-17(16-14(12)18(19)20)13-8-6-4-2-1-3-5-7-9-13/h1-2,6,8,11,13H,3-5,7,9H2
InChIKeyNAHVWHPIRYSDQF-UHFFFAOYSA-N
MW272.31 g/mol
LogP3.28
Rot. Bonds2

About 1-cyclodeca-2,5-dien-1-yl-3-nitropyrazole-4-carbonitrile

1-cyclodeca-2,5-dien-1-yl-3-nitropyrazole-4-carbonitrile (PubChem CID 54100700) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 1-cyclodeca-2,5-dien-1-yl-3-nitropyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-cyclodeca-2,5-dien-1-yl-3-nitropyrazole-4-carbonitrile
PubChem CID54100700
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name1-cyclodeca-2,5-dien-1-yl-3-nitropyrazole-4-carbonitrile
SMILESN#Cc1cn(C2C=CCC=CCCCC2)nc1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O2/c15-10-12-11-17(16-14(12)18(19)20)13-8-6-4-2-1-3-5-7-9-13/h1-2,6,8,11,13H,3-5,7,9H2
InChIKeyNAHVWHPIRYSDQF-UHFFFAOYSA-N
XLogP3.28
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-cyclodeca-2,5-dien-1-yl-3-nitropyrazole-4-carbonitrile?
The IUPAC name of 1-cyclodeca-2,5-dien-1-yl-3-nitropyrazole-4-carbonitrile (CID 54100700) is 1-cyclodeca-2,5-dien-1-yl-3-nitropyrazole-4-carbonitrile.
What is the SMILES notation for 1-cyclodeca-2,5-dien-1-yl-3-nitropyrazole-4-carbonitrile?
The canonical SMILES for 1-cyclodeca-2,5-dien-1-yl-3-nitropyrazole-4-carbonitrile is N#Cc1cn(C2C=CCC=CCCCC2)nc1[N+](=O)[O-].
What is the InChIKey of 1-cyclodeca-2,5-dien-1-yl-3-nitropyrazole-4-carbonitrile?
The InChIKey is NAHVWHPIRYSDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c15-10-12-11-17(16-14(12)18(19)20)13-8-6-4-2-1-3-5-7-9-13/h1-2,6,8,11,13H,3-5,7,9H2.
What are the key properties of 1-cyclodeca-2,5-dien-1-yl-3-nitropyrazole-4-carbonitrile?
1-cyclodeca-2,5-dien-1-yl-3-nitropyrazole-4-carbonitrile has a molecular weight of 272.31 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclodeca-2,5-dien-1-yl-3-nitropyrazole-4-carbonitrile is sourced from PubChem (CID 54100700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).