3-(4-iodopyrazol-1-yl)-2-nitrobenzonitrile

C10H5IN4O2 — CID 104720092

IUPAC3-(4-iodopyrazol-1-yl)-2-nitrobenzonitrile
SMILESN#Cc1cccc(-n2cc(I)cn2)c1[N+](=O)[O-]
InChIInChI=1S/C10H5IN4O2/c11-8-5-13-14(6-8)9-3-1-2-7(4-12)10(9)15(16)17/h1-3,5-6H
InChIKeyHIACPLNJKFFBJT-UHFFFAOYSA-N
MW340.08 g/mol
LogP2.26
Rot. Bonds2

About 3-(4-iodopyrazol-1-yl)-2-nitrobenzonitrile

3-(4-iodopyrazol-1-yl)-2-nitrobenzonitrile (PubChem CID 104720092) has the molecular formula C10H5IN4O2 and a molecular weight of 340.08 g/mol. Its IUPAC name is 3-(4-iodopyrazol-1-yl)-2-nitrobenzonitrile.

Molecular Properties

Compound Name3-(4-iodopyrazol-1-yl)-2-nitrobenzonitrile
PubChem CID104720092
Molecular FormulaC10H5IN4O2
Molecular Weight340.08 g/mol
Exact Mass339.95
IUPAC Name3-(4-iodopyrazol-1-yl)-2-nitrobenzonitrile
SMILESN#Cc1cccc(-n2cc(I)cn2)c1[N+](=O)[O-]
InChIInChI=1S/C10H5IN4O2/c11-8-5-13-14(6-8)9-3-1-2-7(4-12)10(9)15(16)17/h1-3,5-6H
InChIKeyHIACPLNJKFFBJT-UHFFFAOYSA-N
XLogP2.26
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.08
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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 3-(4-iodopyrazol-1-yl)-2-nitrobenzonitrile?
The IUPAC name of 3-(4-iodopyrazol-1-yl)-2-nitrobenzonitrile (CID 104720092) is 3-(4-iodopyrazol-1-yl)-2-nitrobenzonitrile.
What is the SMILES notation for 3-(4-iodopyrazol-1-yl)-2-nitrobenzonitrile?
The canonical SMILES for 3-(4-iodopyrazol-1-yl)-2-nitrobenzonitrile is N#Cc1cccc(-n2cc(I)cn2)c1[N+](=O)[O-].
What is the InChIKey of 3-(4-iodopyrazol-1-yl)-2-nitrobenzonitrile?
The InChIKey is HIACPLNJKFFBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5IN4O2/c11-8-5-13-14(6-8)9-3-1-2-7(4-12)10(9)15(16)17/h1-3,5-6H.
What are the key properties of 3-(4-iodopyrazol-1-yl)-2-nitrobenzonitrile?
3-(4-iodopyrazol-1-yl)-2-nitrobenzonitrile has a molecular weight of 340.08 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodopyrazol-1-yl)-2-nitrobenzonitrile is sourced from PubChem (CID 104720092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).