3-(4-iodo-2-nitroanilino)-4,4-dimethylpentan-1-ol

C13H19IN2O3 — CID 106350920

IUPAC3-(4-iodo-2-nitroanilino)-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)C(CCO)Nc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19IN2O3/c1-13(2,3)12(6-7-17)15-10-5-4-9(14)8-11(10)16(18)19/h4-5,8,12,15,17H,6-7H2,1-3H3
InChIKeyKTGZEWBLUYESRA-UHFFFAOYSA-N
MW378.21 g/mol
LogP3.41
Rot. Bonds5

About 3-(4-iodo-2-nitroanilino)-4,4-dimethylpentan-1-ol

3-(4-iodo-2-nitroanilino)-4,4-dimethylpentan-1-ol (PubChem CID 106350920) has the molecular formula C13H19IN2O3 and a molecular weight of 378.21 g/mol. Its IUPAC name is 3-(4-iodo-2-nitroanilino)-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name3-(4-iodo-2-nitroanilino)-4,4-dimethylpentan-1-ol
PubChem CID106350920
Molecular FormulaC13H19IN2O3
Molecular Weight378.21 g/mol
Exact Mass378.04
IUPAC Name3-(4-iodo-2-nitroanilino)-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)C(CCO)Nc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19IN2O3/c1-13(2,3)12(6-7-17)15-10-5-4-9(14)8-11(10)16(18)19/h4-5,8,12,15,17H,6-7H2,1-3H3
InChIKeyKTGZEWBLUYESRA-UHFFFAOYSA-N
XLogP3.41
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 53.41
H-Bond Donors ≤ 52
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

3-(5-bromo-4-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106350836
4,4-dimethyl-3-[(3-nitro-4-pyridinyl)amino]pentan-1-ol
CID 114177080
3-(3-iodo-4-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106350723
2-(4-iodo-2-nitroanilino)-2-methylpropan-1-ol
CID 66064486
2-(4-iodo-2-nitroanilino)propanoic acid
CID 66064852
2-(4-iodo-2-nitroanilino)-4-methylpentan-1-ol
CID 66063908
3-(2,4-dinitroanilino)-4-methylpentan-1-ol
CID 103696574
2-(4-iodo-2-nitroanilino)-3-methylbutanoic acid
CID 66064266
N-tert-butyl-4-iodo-2-nitroaniline
CID 162381506
4-iodo-N-(3-methylpentan-2-yl)-2-nitroaniline
CID 66065681
1-(4-iodo-2-nitroanilino)pentan-3-ol
CID 115702114
4-iodo-2-nitro-N-(4-phenylbutan-2-yl)aniline
CID 66065690

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodo-2-nitroanilino)-4,4-dimethylpentan-1-ol?
The IUPAC name of 3-(4-iodo-2-nitroanilino)-4,4-dimethylpentan-1-ol (CID 106350920) is 3-(4-iodo-2-nitroanilino)-4,4-dimethylpentan-1-ol.
What is the SMILES notation for 3-(4-iodo-2-nitroanilino)-4,4-dimethylpentan-1-ol?
The canonical SMILES for 3-(4-iodo-2-nitroanilino)-4,4-dimethylpentan-1-ol is CC(C)(C)C(CCO)Nc1ccc(I)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-iodo-2-nitroanilino)-4,4-dimethylpentan-1-ol?
The InChIKey is KTGZEWBLUYESRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN2O3/c1-13(2,3)12(6-7-17)15-10-5-4-9(14)8-11(10)16(18)19/h4-5,8,12,15,17H,6-7H2,1-3H3.
What are the key properties of 3-(4-iodo-2-nitroanilino)-4,4-dimethylpentan-1-ol?
3-(4-iodo-2-nitroanilino)-4,4-dimethylpentan-1-ol has a molecular weight of 378.21 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodo-2-nitroanilino)-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 106350920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).