2-iodo-N-(4-methylpentan-2-yl)-4-nitroaniline

C12H17IN2O2 — CID 66093267

IUPAC2-iodo-N-(4-methylpentan-2-yl)-4-nitroaniline
SMILESCC(C)CC(C)Nc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C12H17IN2O2/c1-8(2)6-9(3)14-12-5-4-10(15(16)17)7-11(12)13/h4-5,7-9,14H,6H2,1-3H3
InChIKeyOZTWRZNHYNKOOQ-UHFFFAOYSA-N
MW348.18 g/mol
LogP4.05
Rot. Bonds5

About 2-iodo-N-(4-methylpentan-2-yl)-4-nitroaniline

2-iodo-N-(4-methylpentan-2-yl)-4-nitroaniline (PubChem CID 66093267) has the molecular formula C12H17IN2O2 and a molecular weight of 348.18 g/mol. Its IUPAC name is 2-iodo-N-(4-methylpentan-2-yl)-4-nitroaniline.

Molecular Properties

Compound Name2-iodo-N-(4-methylpentan-2-yl)-4-nitroaniline
PubChem CID66093267
Molecular FormulaC12H17IN2O2
Molecular Weight348.18 g/mol
Exact Mass348.03
IUPAC Name2-iodo-N-(4-methylpentan-2-yl)-4-nitroaniline
SMILESCC(C)CC(C)Nc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C12H17IN2O2/c1-8(2)6-9(3)14-12-5-4-10(15(16)17)7-11(12)13/h4-5,7-9,14H,6H2,1-3H3
InChIKeyOZTWRZNHYNKOOQ-UHFFFAOYSA-N
XLogP4.05
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 54.05
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-N-(2-iodo-4-nitrophenyl)propane-1,2-diamine
CID 66093085
2-N-(2-iodo-4-nitrophenyl)-4-methylpentane-1,2-diamine
CID 66093296
2-iodo-N-(4-methoxybutan-2-yl)-4-nitroaniline
CID 66094726
2-methoxy-N-(4-methylpentan-2-yl)-5-nitroaniline
CID 43717786
2-iodo-4-nitro-N-(1-piperidin-1-ylpropan-2-yl)aniline
CID 66092862
2-(2-iodo-4-nitroanilino)propane-1,3-diol
CID 66093079
2-(2-iodo-4-nitroanilino)-N,N-dimethylpropanamide
CID 66095124
3-(2-iodo-4-nitroanilino)-2-methylsulfanylbutan-1-ol
CID 106158863
N-[1-(2-chlorophenyl)ethyl]-2-iodo-4-nitroaniline
CID 66093276
2-N-(2-iodo-4-nitrophenyl)hexane-1,2-diamine
CID 80704672
2-iodo-4-nitro-N-prop-2-ynylaniline
CID 66093900
3-(2-iodo-4-nitroanilino)-4-methoxybutan-1-ol
CID 106157577

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-(4-methylpentan-2-yl)-4-nitroaniline?
The IUPAC name of 2-iodo-N-(4-methylpentan-2-yl)-4-nitroaniline (CID 66093267) is 2-iodo-N-(4-methylpentan-2-yl)-4-nitroaniline.
What is the SMILES notation for 2-iodo-N-(4-methylpentan-2-yl)-4-nitroaniline?
The canonical SMILES for 2-iodo-N-(4-methylpentan-2-yl)-4-nitroaniline is CC(C)CC(C)Nc1ccc([N+](=O)[O-])cc1I.
What is the InChIKey of 2-iodo-N-(4-methylpentan-2-yl)-4-nitroaniline?
The InChIKey is OZTWRZNHYNKOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2O2/c1-8(2)6-9(3)14-12-5-4-10(15(16)17)7-11(12)13/h4-5,7-9,14H,6H2,1-3H3.
What are the key properties of 2-iodo-N-(4-methylpentan-2-yl)-4-nitroaniline?
2-iodo-N-(4-methylpentan-2-yl)-4-nitroaniline has a molecular weight of 348.18 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-(4-methylpentan-2-yl)-4-nitroaniline is sourced from PubChem (CID 66093267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).