N-tert-butyl-4-iodo-2-nitroaniline

C10H13IN2O2 — CID 162381506

IUPACN-tert-butyl-4-iodo-2-nitroaniline
SMILESCC(C)(C)Nc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13IN2O2/c1-10(2,3)12-8-5-4-7(11)6-9(8)13(14)15/h4-6,12H,1-3H3
InChIKeyWCZJVSSWTYKXHO-UHFFFAOYSA-N
MW320.13 g/mol
LogP3.41
Rot. Bonds2

About N-tert-butyl-4-iodo-2-nitroaniline

N-tert-butyl-4-iodo-2-nitroaniline (PubChem CID 162381506) has the molecular formula C10H13IN2O2 and a molecular weight of 320.13 g/mol. Its IUPAC name is N-tert-butyl-4-iodo-2-nitroaniline.

Molecular Properties

Compound NameN-tert-butyl-4-iodo-2-nitroaniline
PubChem CID162381506
Molecular FormulaC10H13IN2O2
Molecular Weight320.13 g/mol
Exact Mass320.00
IUPAC NameN-tert-butyl-4-iodo-2-nitroaniline
SMILESCC(C)(C)Nc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13IN2O2/c1-10(2,3)12-8-5-4-7(11)6-9(8)13(14)15/h4-6,12H,1-3H3
InChIKeyWCZJVSSWTYKXHO-UHFFFAOYSA-N
XLogP3.41
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 53.41
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

2-(4-iodo-2-nitroanilino)-2-methylpropan-1-ol
CID 66064486
N-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66082684
N-(4-iodo-2-nitrophenyl)-2,5-dimethylpyrrol-1-amine
CID 79106046
4-iodo-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 66064095
3-(4-iodo-2-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106350920
4-iodo-N-(3-methoxypropyl)-2-nitroaniline
CID 60767123
2-(4-iodo-2-nitroanilino)-N-methylethanesulfonamide
CID 114175339
4-iodo-N-(4-methylsulfanylbutyl)-2-nitroaniline
CID 115637372
N-[1-(4-bromophenyl)ethyl]-4-iodo-2-nitroaniline
CID 66065478
2-(4-iodo-2-nitroanilino)propanoic acid
CID 66064852
4-iodo-N-(3-methylsulfanylbutyl)-2-nitroaniline
CID 113494051
1-(4-iodo-2-nitroanilino)pentan-3-ol
CID 115702114

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-iodo-2-nitroaniline?
The IUPAC name of N-tert-butyl-4-iodo-2-nitroaniline (CID 162381506) is N-tert-butyl-4-iodo-2-nitroaniline.
What is the SMILES notation for N-tert-butyl-4-iodo-2-nitroaniline?
The canonical SMILES for N-tert-butyl-4-iodo-2-nitroaniline is CC(C)(C)Nc1ccc(I)cc1[N+](=O)[O-].
What is the InChIKey of N-tert-butyl-4-iodo-2-nitroaniline?
The InChIKey is WCZJVSSWTYKXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IN2O2/c1-10(2,3)12-8-5-4-7(11)6-9(8)13(14)15/h4-6,12H,1-3H3.
What are the key properties of N-tert-butyl-4-iodo-2-nitroaniline?
N-tert-butyl-4-iodo-2-nitroaniline has a molecular weight of 320.13 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-iodo-2-nitroaniline is sourced from PubChem (CID 162381506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).