N-[1-(2-chlorophenyl)ethyl]-2-iodo-4-nitroaniline

C14H12ClIN2O2 — CID 66093276

IUPACN-[1-(2-chlorophenyl)ethyl]-2-iodo-4-nitroaniline
SMILESCC(Nc1ccc([N+](=O)[O-])cc1I)c1ccccc1Cl
InChIInChI=1S/C14H12ClIN2O2/c1-9(11-4-2-3-5-12(11)15)17-14-7-6-10(18(19)20)8-13(14)16/h2-9,17H,1H3
InChIKeyMLCACAQVVLWYJB-UHFFFAOYSA-N
MW402.62 g/mol
LogP5.03
Rot. Bonds4

About N-[1-(2-chlorophenyl)ethyl]-2-iodo-4-nitroaniline

N-[1-(2-chlorophenyl)ethyl]-2-iodo-4-nitroaniline (PubChem CID 66093276) has the molecular formula C14H12ClIN2O2 and a molecular weight of 402.62 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)ethyl]-2-iodo-4-nitroaniline.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)ethyl]-2-iodo-4-nitroaniline
PubChem CID66093276
Molecular FormulaC14H12ClIN2O2
Molecular Weight402.62 g/mol
Exact Mass401.96
IUPAC NameN-[1-(2-chlorophenyl)ethyl]-2-iodo-4-nitroaniline
SMILESCC(Nc1ccc([N+](=O)[O-])cc1I)c1ccccc1Cl
InChIInChI=1S/C14H12ClIN2O2/c1-9(11-4-2-3-5-12(11)15)17-14-7-6-10(18(19)20)8-13(14)16/h2-9,17H,1H3
InChIKeyMLCACAQVVLWYJB-UHFFFAOYSA-N
XLogP5.03
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 55.03
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

N-[(1S)-1-(2-chlorophenyl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 25386677
2-chloro-N-[1-(2,5-dichlorophenyl)ethyl]-4-nitroaniline
CID 43686191
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-5-nitrobenzonitrile
CID 9183904
2-N-(2-iodo-4-nitrophenyl)propane-1,2-diamine
CID 66093085
2-iodo-N-(4-methylpentan-2-yl)-4-nitroaniline
CID 66093267
N-[1-(2-chlorophenyl)ethyl]-1-(4-nitrophenyl)ethanamine
CID 43297355
N-[1-(2-chlorophenyl)ethyl]-3-methoxy-5-nitroaniline
CID 80732876
2-chloro-4-fluoro-N-[1-(2-nitrophenyl)ethyl]aniline
CID 43150386
N-[1-(2-chlorophenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 55352429
2-iodo-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-nitroaniline
CID 66094316
4-bromo-N-[1-(2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline
CID 66110274
2,4-dichloro-N-[1-(2-chlorophenyl)ethyl]aniline
CID 43081262

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)ethyl]-2-iodo-4-nitroaniline?
The IUPAC name of N-[1-(2-chlorophenyl)ethyl]-2-iodo-4-nitroaniline (CID 66093276) is N-[1-(2-chlorophenyl)ethyl]-2-iodo-4-nitroaniline.
What is the SMILES notation for N-[1-(2-chlorophenyl)ethyl]-2-iodo-4-nitroaniline?
The canonical SMILES for N-[1-(2-chlorophenyl)ethyl]-2-iodo-4-nitroaniline is CC(Nc1ccc([N+](=O)[O-])cc1I)c1ccccc1Cl.
What is the InChIKey of N-[1-(2-chlorophenyl)ethyl]-2-iodo-4-nitroaniline?
The InChIKey is MLCACAQVVLWYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClIN2O2/c1-9(11-4-2-3-5-12(11)15)17-14-7-6-10(18(19)20)8-13(14)16/h2-9,17H,1H3.
What are the key properties of N-[1-(2-chlorophenyl)ethyl]-2-iodo-4-nitroaniline?
N-[1-(2-chlorophenyl)ethyl]-2-iodo-4-nitroaniline has a molecular weight of 402.62 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)ethyl]-2-iodo-4-nitroaniline is sourced from PubChem (CID 66093276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).