3-(2-chloroacetyl)-2-iodo-5-nitrobenzonitrile

C9H4ClIN2O3 — CID 171025724

IUPAC3-(2-chloroacetyl)-2-iodo-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])cc(C(=O)CCl)c1I
InChIInChI=1S/C9H4ClIN2O3/c10-3-8(14)7-2-6(13(15)16)1-5(4-12)9(7)11/h1-2H,3H2
InChIKeyUFFKURRQEWQPMK-UHFFFAOYSA-N
MW350.50 g/mol
LogP2.49
Rot. Bonds3

About 3-(2-chloroacetyl)-2-iodo-5-nitrobenzonitrile

3-(2-chloroacetyl)-2-iodo-5-nitrobenzonitrile (PubChem CID 171025724) has the molecular formula C9H4ClIN2O3 and a molecular weight of 350.50 g/mol. Its IUPAC name is 3-(2-chloroacetyl)-2-iodo-5-nitrobenzonitrile.

Molecular Properties

Compound Name3-(2-chloroacetyl)-2-iodo-5-nitrobenzonitrile
PubChem CID171025724
Molecular FormulaC9H4ClIN2O3
Molecular Weight350.50 g/mol
Exact Mass349.90
IUPAC Name3-(2-chloroacetyl)-2-iodo-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])cc(C(=O)CCl)c1I
InChIInChI=1S/C9H4ClIN2O3/c10-3-8(14)7-2-6(13(15)16)1-5(4-12)9(7)11/h1-2H,3H2
InChIKeyUFFKURRQEWQPMK-UHFFFAOYSA-N
XLogP2.49
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(2-chloroacetyl)-2-iodo-5-nitrobenzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

3-(chloromethyl)-2-iodo-5-nitrobenzonitrile
CID 171019663
1-(2-bromo-3-methyl-5-nitrophenyl)-2-chloroethanone
CID 131404425
5-(2-chloroacetyl)-2-formyl-4-nitrobenzonitrile
CID 171019695
2-(2-chloroacetyl)-5-iodo-4-methylbenzonitrile
CID 171025775
2-chloro-1-(2-iodo-4-methyl-3-nitrophenyl)ethanone
CID 171017263
4-(2-chloroacetyl)-3-fluoro-2-iodobenzonitrile
CID 171021646
2-(2-bromoacetyl)-5-nitrobenzonitrile
CID 88928904
2-chloro-1-(2-chloro-3-methoxy-5-nitrophenyl)ethanone
CID 171002618
2-(2-chloroacetyl)-4-hydroxy-6-nitrobenzonitrile
CID 171024602
4,5-diamino-2-(2-chloroacetyl)benzonitrile
CID 171012333
2-cyano-4-nitrobenzoic acid
CID 14468708
2-acetyl-3-bromo-5-nitrobenzonitrile
CID 171009535

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroacetyl)-2-iodo-5-nitrobenzonitrile?
The IUPAC name of 3-(2-chloroacetyl)-2-iodo-5-nitrobenzonitrile (CID 171025724) is 3-(2-chloroacetyl)-2-iodo-5-nitrobenzonitrile.
What is the SMILES notation for 3-(2-chloroacetyl)-2-iodo-5-nitrobenzonitrile?
The canonical SMILES for 3-(2-chloroacetyl)-2-iodo-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])cc(C(=O)CCl)c1I.
What is the InChIKey of 3-(2-chloroacetyl)-2-iodo-5-nitrobenzonitrile?
The InChIKey is UFFKURRQEWQPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClIN2O3/c10-3-8(14)7-2-6(13(15)16)1-5(4-12)9(7)11/h1-2H,3H2.
What are the key properties of 3-(2-chloroacetyl)-2-iodo-5-nitrobenzonitrile?
3-(2-chloroacetyl)-2-iodo-5-nitrobenzonitrile has a molecular weight of 350.50 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroacetyl)-2-iodo-5-nitrobenzonitrile is sourced from PubChem (CID 171025724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).