2-nitro-6-(2-pyrazol-1-ylethoxy)benzonitrile

C12H10N4O3 — CID 66747214

IUPAC2-nitro-6-(2-pyrazol-1-ylethoxy)benzonitrile
SMILESN#Cc1c(OCCn2cccn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O3/c13-9-10-11(16(17)18)3-1-4-12(10)19-8-7-15-6-2-5-14-15/h1-6H,7-8H2
InChIKeyJJRNEKWFOUYDBD-UHFFFAOYSA-N
MW258.24 g/mol
LogP1.74
Rot. Bonds5

About 2-nitro-6-(2-pyrazol-1-ylethoxy)benzonitrile

2-nitro-6-(2-pyrazol-1-ylethoxy)benzonitrile (PubChem CID 66747214) has the molecular formula C12H10N4O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is 2-nitro-6-(2-pyrazol-1-ylethoxy)benzonitrile.

Molecular Properties

Compound Name2-nitro-6-(2-pyrazol-1-ylethoxy)benzonitrile
PubChem CID66747214
Molecular FormulaC12H10N4O3
Molecular Weight258.24 g/mol
Exact Mass258.08
IUPAC Name2-nitro-6-(2-pyrazol-1-ylethoxy)benzonitrile
SMILESN#Cc1c(OCCn2cccn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O3/c13-9-10-11(16(17)18)3-1-4-12(10)19-8-7-15-6-2-5-14-15/h1-6H,7-8H2
InChIKeyJJRNEKWFOUYDBD-UHFFFAOYSA-N
XLogP1.74
TPSA93.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-nitro-6-(2-pyrazol-1-ylethoxy)benzonitrile?
The IUPAC name of 2-nitro-6-(2-pyrazol-1-ylethoxy)benzonitrile (CID 66747214) is 2-nitro-6-(2-pyrazol-1-ylethoxy)benzonitrile.
What is the SMILES notation for 2-nitro-6-(2-pyrazol-1-ylethoxy)benzonitrile?
The canonical SMILES for 2-nitro-6-(2-pyrazol-1-ylethoxy)benzonitrile is N#Cc1c(OCCn2cccn2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-6-(2-pyrazol-1-ylethoxy)benzonitrile?
The InChIKey is JJRNEKWFOUYDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3/c13-9-10-11(16(17)18)3-1-4-12(10)19-8-7-15-6-2-5-14-15/h1-6H,7-8H2.
What are the key properties of 2-nitro-6-(2-pyrazol-1-ylethoxy)benzonitrile?
2-nitro-6-(2-pyrazol-1-ylethoxy)benzonitrile has a molecular weight of 258.24 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-(2-pyrazol-1-ylethoxy)benzonitrile is sourced from PubChem (CID 66747214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).