2-(3-chloro-5-iodo-2-nitrophenyl)acetonitrile

C8H4ClIN2O2 — CID 171006976

IUPAC2-(3-chloro-5-iodo-2-nitrophenyl)acetonitrile
SMILESN#CCc1cc(I)cc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C8H4ClIN2O2/c9-7-4-6(10)3-5(1-2-11)8(7)12(13)14/h3-4H,1H2
InChIKeyAAGJWZGJBYGKTL-UHFFFAOYSA-N
MW322.49 g/mol
LogP2.92
Rot. Bonds2

About 2-(3-chloro-5-iodo-2-nitrophenyl)acetonitrile

2-(3-chloro-5-iodo-2-nitrophenyl)acetonitrile (PubChem CID 171006976) has the molecular formula C8H4ClIN2O2 and a molecular weight of 322.49 g/mol. Its IUPAC name is 2-(3-chloro-5-iodo-2-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-chloro-5-iodo-2-nitrophenyl)acetonitrile
PubChem CID171006976
Molecular FormulaC8H4ClIN2O2
Molecular Weight322.49 g/mol
Exact Mass321.90
IUPAC Name2-(3-chloro-5-iodo-2-nitrophenyl)acetonitrile
SMILESN#CCc1cc(I)cc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C8H4ClIN2O2/c9-7-4-6(10)3-5(1-2-11)8(7)12(13)14/h3-4H,1H2
InChIKeyAAGJWZGJBYGKTL-UHFFFAOYSA-N
XLogP2.92
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze 2-(3-chloro-5-iodo-2-nitrophenyl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-iodo-2-nitrophenyl)acetonitrile?
The IUPAC name of 2-(3-chloro-5-iodo-2-nitrophenyl)acetonitrile (CID 171006976) is 2-(3-chloro-5-iodo-2-nitrophenyl)acetonitrile.
What is the SMILES notation for 2-(3-chloro-5-iodo-2-nitrophenyl)acetonitrile?
The canonical SMILES for 2-(3-chloro-5-iodo-2-nitrophenyl)acetonitrile is N#CCc1cc(I)cc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-chloro-5-iodo-2-nitrophenyl)acetonitrile?
The InChIKey is AAGJWZGJBYGKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClIN2O2/c9-7-4-6(10)3-5(1-2-11)8(7)12(13)14/h3-4H,1H2.
What are the key properties of 2-(3-chloro-5-iodo-2-nitrophenyl)acetonitrile?
2-(3-chloro-5-iodo-2-nitrophenyl)acetonitrile has a molecular weight of 322.49 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-iodo-2-nitrophenyl)acetonitrile is sourced from PubChem (CID 171006976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).