5-chloro-2-nitro-1H-pyridine-2-carbonitrile

C6H4ClN3O2 — CID 69184083

IUPAC5-chloro-2-nitro-1H-pyridine-2-carbonitrile
SMILESN#CC1([N+](=O)[O-])C=CC(Cl)=CN1
InChIInChI=1S/C6H4ClN3O2/c7-5-1-2-6(4-8,9-3-5)10(11)12/h1-3,9H
InChIKeyCAPUQSWTJRCRPV-UHFFFAOYSA-N
MW185.57 g/mol
LogP0.72
Rot. Bonds1

About 5-chloro-2-nitro-1H-pyridine-2-carbonitrile

5-chloro-2-nitro-1H-pyridine-2-carbonitrile (PubChem CID 69184083) has the molecular formula C6H4ClN3O2 and a molecular weight of 185.57 g/mol. Its IUPAC name is 5-chloro-2-nitro-1H-pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-chloro-2-nitro-1H-pyridine-2-carbonitrile
PubChem CID69184083
Molecular FormulaC6H4ClN3O2
Molecular Weight185.57 g/mol
Exact Mass185.00
IUPAC Name5-chloro-2-nitro-1H-pyridine-2-carbonitrile
SMILESN#CC1([N+](=O)[O-])C=CC(Cl)=CN1
InChIInChI=1S/C6H4ClN3O2/c7-5-1-2-6(4-8,9-3-5)10(11)12/h1-3,9H
InChIKeyCAPUQSWTJRCRPV-UHFFFAOYSA-N
XLogP0.72
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.57
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-chloro-2-nitro-1H-pyridine-2-carbonitrile?
The IUPAC name of 5-chloro-2-nitro-1H-pyridine-2-carbonitrile (CID 69184083) is 5-chloro-2-nitro-1H-pyridine-2-carbonitrile.
What is the SMILES notation for 5-chloro-2-nitro-1H-pyridine-2-carbonitrile?
The canonical SMILES for 5-chloro-2-nitro-1H-pyridine-2-carbonitrile is N#CC1([N+](=O)[O-])C=CC(Cl)=CN1.
What is the InChIKey of 5-chloro-2-nitro-1H-pyridine-2-carbonitrile?
The InChIKey is CAPUQSWTJRCRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClN3O2/c7-5-1-2-6(4-8,9-3-5)10(11)12/h1-3,9H.
What are the key properties of 5-chloro-2-nitro-1H-pyridine-2-carbonitrile?
5-chloro-2-nitro-1H-pyridine-2-carbonitrile has a molecular weight of 185.57 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-nitro-1H-pyridine-2-carbonitrile is sourced from PubChem (CID 69184083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).