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

C11H15IN2O3 — CID 66094726

IUPAC2-iodo-N-(4-methoxybutan-2-yl)-4-nitroaniline
SMILESCOCCC(C)Nc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C11H15IN2O3/c1-8(5-6-17-2)13-11-4-3-9(14(15)16)7-10(11)12/h3-4,7-8,13H,5-6H2,1-2H3
InChIKeyOFFBEILJLWKOHY-UHFFFAOYSA-N
MW350.16 g/mol
LogP3.04
Rot. Bonds6

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

2-iodo-N-(4-methoxybutan-2-yl)-4-nitroaniline (PubChem CID 66094726) has the molecular formula C11H15IN2O3 and a molecular weight of 350.16 g/mol. Its IUPAC name is 2-iodo-N-(4-methoxybutan-2-yl)-4-nitroaniline.

Molecular Properties

Compound Name2-iodo-N-(4-methoxybutan-2-yl)-4-nitroaniline
PubChem CID66094726
Molecular FormulaC11H15IN2O3
Molecular Weight350.16 g/mol
Exact Mass350.01
IUPAC Name2-iodo-N-(4-methoxybutan-2-yl)-4-nitroaniline
SMILESCOCCC(C)Nc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C11H15IN2O3/c1-8(5-6-17-2)13-11-4-3-9(14(15)16)7-10(11)12/h3-4,7-8,13H,5-6H2,1-2H3
InChIKeyOFFBEILJLWKOHY-UHFFFAOYSA-N
XLogP3.04
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.16
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-iodo-N-(4-methylpentan-2-yl)-4-nitroaniline
CID 66093267
3-(2-iodo-4-nitroanilino)-4-methoxybutan-1-ol
CID 106157577
2-iodo-4-nitro-N-(1-piperidin-1-ylpropan-2-yl)aniline
CID 66092862
2-chloro-N-(1-methoxypropan-2-yl)-4-nitroaniline
CID 43078501
2-methoxy-5-nitro-N-pentan-2-ylaniline
CID 43717779
2-amino-N-(4-methoxybutan-2-yl)-5-nitrobenzamide
CID 64605955
N-(4-methoxybutan-2-yl)-4-methylsulfonyl-2-nitroaniline
CID 62733285
2-(2-iodo-4-nitroanilino)propane-1,3-diol
CID 66093079
2-N-(2-iodo-4-nitrophenyl)-4-methylpentane-1,2-diamine
CID 66093296
5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile
CID 29040916
N-hexan-2-yl-2-methoxy-5-nitroaniline
CID 43785353

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-(4-methoxybutan-2-yl)-4-nitroaniline?
The IUPAC name of 2-iodo-N-(4-methoxybutan-2-yl)-4-nitroaniline (CID 66094726) is 2-iodo-N-(4-methoxybutan-2-yl)-4-nitroaniline.
What is the SMILES notation for 2-iodo-N-(4-methoxybutan-2-yl)-4-nitroaniline?
The canonical SMILES for 2-iodo-N-(4-methoxybutan-2-yl)-4-nitroaniline is COCCC(C)Nc1ccc([N+](=O)[O-])cc1I.
What is the InChIKey of 2-iodo-N-(4-methoxybutan-2-yl)-4-nitroaniline?
The InChIKey is OFFBEILJLWKOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN2O3/c1-8(5-6-17-2)13-11-4-3-9(14(15)16)7-10(11)12/h3-4,7-8,13H,5-6H2,1-2H3.
What are the key properties of 2-iodo-N-(4-methoxybutan-2-yl)-4-nitroaniline?
2-iodo-N-(4-methoxybutan-2-yl)-4-nitroaniline has a molecular weight of 350.16 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-(4-methoxybutan-2-yl)-4-nitroaniline is sourced from PubChem (CID 66094726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).