N-(4-chloro-2-methylphenyl)-3-iodo-4-nitroaniline

C13H10ClIN2O2 — CID 114256275

IUPACN-(4-chloro-2-methylphenyl)-3-iodo-4-nitroaniline
SMILESCc1cc(Cl)ccc1Nc1ccc([N+](=O)[O-])c(I)c1
InChIInChI=1S/C13H10ClIN2O2/c1-8-6-9(14)2-4-12(8)16-10-3-5-13(17(18)19)11(15)7-10/h2-7,16H,1H3
InChIKeyQVLYKZCCHUPCCU-UHFFFAOYSA-N
MW388.59 g/mol
LogP4.90
Rot. Bonds3

About N-(4-chloro-2-methylphenyl)-3-iodo-4-nitroaniline

N-(4-chloro-2-methylphenyl)-3-iodo-4-nitroaniline (PubChem CID 114256275) has the molecular formula C13H10ClIN2O2 and a molecular weight of 388.59 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-3-iodo-4-nitroaniline.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-3-iodo-4-nitroaniline
PubChem CID114256275
Molecular FormulaC13H10ClIN2O2
Molecular Weight388.59 g/mol
Exact Mass387.95
IUPAC NameN-(4-chloro-2-methylphenyl)-3-iodo-4-nitroaniline
SMILESCc1cc(Cl)ccc1Nc1ccc([N+](=O)[O-])c(I)c1
InChIInChI=1S/C13H10ClIN2O2/c1-8-6-9(14)2-4-12(8)16-10-3-5-13(17(18)19)11(15)7-10/h2-7,16H,1H3
InChIKeyQVLYKZCCHUPCCU-UHFFFAOYSA-N
XLogP4.90
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.59
LogP ≤ 54.90
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-(3-iodo-4-nitrophenyl)-2,3-dimethylaniline
CID 106493948
4-bromo-N-(3-iodo-4-nitrophenyl)-3,5-dimethylaniline
CID 107576779
3-chloro-4-(3-iodo-4-nitroanilino)benzonitrile
CID 107809568
5-chloro-2-(4-methyl-3-nitroanilino)benzonitrile
CID 62492719
N-(4-tert-butylphenyl)-3-iodo-4-nitroaniline
CID 106493911
5-chloro-2-(4-methyl-3-nitroanilino)benzamide
CID 141087466
2,4,6-trifluoro-N-(3-iodo-4-nitrophenyl)aniline
CID 106494562
N-(4-chloro-2-methylphenyl)-4-methyl-3,5-dinitrobenzamide
CID 19174941
4-iodo-2-methyl-N-(4-nitrophenyl)aniline
CID 4763873
4-N-(5-chloro-2-nitrophenyl)benzene-1,4-diamine
CID 21327747
N-[4-(5-chloro-2-nitroanilino)phenyl]acetamide
CID 71236809
N-(3-chloro-4-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 2904022

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-3-iodo-4-nitroaniline?
The IUPAC name of N-(4-chloro-2-methylphenyl)-3-iodo-4-nitroaniline (CID 114256275) is N-(4-chloro-2-methylphenyl)-3-iodo-4-nitroaniline.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-3-iodo-4-nitroaniline?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-3-iodo-4-nitroaniline is Cc1cc(Cl)ccc1Nc1ccc([N+](=O)[O-])c(I)c1.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-3-iodo-4-nitroaniline?
The InChIKey is QVLYKZCCHUPCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClIN2O2/c1-8-6-9(14)2-4-12(8)16-10-3-5-13(17(18)19)11(15)7-10/h2-7,16H,1H3.
What are the key properties of N-(4-chloro-2-methylphenyl)-3-iodo-4-nitroaniline?
N-(4-chloro-2-methylphenyl)-3-iodo-4-nitroaniline has a molecular weight of 388.59 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-3-iodo-4-nitroaniline is sourced from PubChem (CID 114256275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).