5-cyclohepta-1,4-dien-1-yl-1-methyl-4-nitropyrazole

C11H13N3O2 — CID 86680018

IUPAC5-cyclohepta-1,4-dien-1-yl-1-methyl-4-nitropyrazole
SMILESCn1ncc([N+](=O)[O-])c1C1=CCC=CCC1
InChIInChI=1S/C11H13N3O2/c1-13-11(10(8-12-13)14(15)16)9-6-4-2-3-5-7-9/h2-3,6,8H,4-5,7H2,1H3
InChIKeyPNOOXYRASLCGBY-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.45
Rot. Bonds2

About 5-cyclohepta-1,4-dien-1-yl-1-methyl-4-nitropyrazole

5-cyclohepta-1,4-dien-1-yl-1-methyl-4-nitropyrazole (PubChem CID 86680018) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 5-cyclohepta-1,4-dien-1-yl-1-methyl-4-nitropyrazole.

Molecular Properties

Compound Name5-cyclohepta-1,4-dien-1-yl-1-methyl-4-nitropyrazole
PubChem CID86680018
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name5-cyclohepta-1,4-dien-1-yl-1-methyl-4-nitropyrazole
SMILESCn1ncc([N+](=O)[O-])c1C1=CCC=CCC1
InChIInChI=1S/C11H13N3O2/c1-13-11(10(8-12-13)14(15)16)9-6-4-2-3-5-7-9/h2-3,6,8H,4-5,7H2,1H3
InChIKeyPNOOXYRASLCGBY-UHFFFAOYSA-N
XLogP2.45
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-cyclohepta-1,4-dien-1-yl-1-methyl-4-nitropyrazole?
The IUPAC name of 5-cyclohepta-1,4-dien-1-yl-1-methyl-4-nitropyrazole (CID 86680018) is 5-cyclohepta-1,4-dien-1-yl-1-methyl-4-nitropyrazole.
What is the SMILES notation for 5-cyclohepta-1,4-dien-1-yl-1-methyl-4-nitropyrazole?
The canonical SMILES for 5-cyclohepta-1,4-dien-1-yl-1-methyl-4-nitropyrazole is Cn1ncc([N+](=O)[O-])c1C1=CCC=CCC1.
What is the InChIKey of 5-cyclohepta-1,4-dien-1-yl-1-methyl-4-nitropyrazole?
The InChIKey is PNOOXYRASLCGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-13-11(10(8-12-13)14(15)16)9-6-4-2-3-5-7-9/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of 5-cyclohepta-1,4-dien-1-yl-1-methyl-4-nitropyrazole?
5-cyclohepta-1,4-dien-1-yl-1-methyl-4-nitropyrazole has a molecular weight of 219.24 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohepta-1,4-dien-1-yl-1-methyl-4-nitropyrazole is sourced from PubChem (CID 86680018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).