4-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-iodoaniline

C13H9Cl2IN2O2 — CID 107635221

IUPAC4-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-iodoaniline
SMILESO=[N+]([O-])c1cc(CNc2ccc(Cl)cc2I)ccc1Cl
InChIInChI=1S/C13H9Cl2IN2O2/c14-9-2-4-12(11(16)6-9)17-7-8-1-3-10(15)13(5-8)18(19)20/h1-6,17H,7H2
InChIKeySQVBFLOZJSDVKA-UHFFFAOYSA-N
MW423.04 g/mol
LogP5.12
Rot. Bonds4

About 4-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-iodoaniline

4-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-iodoaniline (PubChem CID 107635221) has the molecular formula C13H9Cl2IN2O2 and a molecular weight of 423.04 g/mol. Its IUPAC name is 4-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-iodoaniline.

Molecular Properties

Compound Name4-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-iodoaniline
PubChem CID107635221
Molecular FormulaC13H9Cl2IN2O2
Molecular Weight423.04 g/mol
Exact Mass421.91
IUPAC Name4-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-iodoaniline
SMILESO=[N+]([O-])c1cc(CNc2ccc(Cl)cc2I)ccc1Cl
InChIInChI=1S/C13H9Cl2IN2O2/c14-9-2-4-12(11(16)6-9)17-7-8-1-3-10(15)13(5-8)18(19)20/h1-6,17H,7H2
InChIKeySQVBFLOZJSDVKA-UHFFFAOYSA-N
XLogP5.12
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.04
LogP ≤ 55.12
H-Bond Donors ≤ 51
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'}

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Related Compounds

4-chloro-2-iodo-N-[(4-methyl-3-nitrophenyl)methyl]aniline
CID 107632055
5-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-fluoroaniline
CID 115558116
N-[(4-bromo-3-nitrophenyl)methyl]-2,4-dichloroaniline
CID 43758693
4-bromo-2,3-dichloro-N-[(4-chloro-3-nitrophenyl)methyl]aniline
CID 107789015
2-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-5-methylaniline
CID 107634704
4-chloro-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 43218103
N-[(4-chloro-3-nitrophenyl)methyl]-3,4-difluoroaniline
CID 81301254
2-bromo-3-chloro-N-[(4-chloro-3-nitrophenyl)methyl]aniline
CID 103478945
N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylaniline
CID 81301563
N-[(4-chloro-3-nitrophenyl)methyl]-4-methoxy-2-methylaniline
CID 81296433
N-[(4-chloro-3-nitrophenyl)methyl]-4-ethylaniline
CID 115281337
4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-iodoaniline
CID 107632263

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-iodoaniline?
The IUPAC name of 4-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-iodoaniline (CID 107635221) is 4-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-iodoaniline.
What is the SMILES notation for 4-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-iodoaniline?
The canonical SMILES for 4-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-iodoaniline is O=[N+]([O-])c1cc(CNc2ccc(Cl)cc2I)ccc1Cl.
What is the InChIKey of 4-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-iodoaniline?
The InChIKey is SQVBFLOZJSDVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2IN2O2/c14-9-2-4-12(11(16)6-9)17-7-8-1-3-10(15)13(5-8)18(19)20/h1-6,17H,7H2.
What are the key properties of 4-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-iodoaniline?
4-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-iodoaniline has a molecular weight of 423.04 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-iodoaniline is sourced from PubChem (CID 107635221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).