2-ethyl-2-(2-iodo-4-nitroanilino)propane-1,3-diol

C11H15IN2O4 — CID 107866011

IUPAC2-ethyl-2-(2-iodo-4-nitroanilino)propane-1,3-diol
SMILESCCC(CO)(CO)Nc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C11H15IN2O4/c1-2-11(6-15,7-16)13-10-4-3-8(14(17)18)5-9(10)12/h3-5,13,15-16H,2,6-7H2,1H3
InChIKeyTWZPYXHGIGGBHX-UHFFFAOYSA-N
MW366.16 g/mol
LogP1.74
Rot. Bonds6

About 2-ethyl-2-(2-iodo-4-nitroanilino)propane-1,3-diol

2-ethyl-2-(2-iodo-4-nitroanilino)propane-1,3-diol (PubChem CID 107866011) has the molecular formula C11H15IN2O4 and a molecular weight of 366.16 g/mol. Its IUPAC name is 2-ethyl-2-(2-iodo-4-nitroanilino)propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-(2-iodo-4-nitroanilino)propane-1,3-diol
PubChem CID107866011
Molecular FormulaC11H15IN2O4
Molecular Weight366.16 g/mol
Exact Mass366.01
IUPAC Name2-ethyl-2-(2-iodo-4-nitroanilino)propane-1,3-diol
SMILESCCC(CO)(CO)Nc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C11H15IN2O4/c1-2-11(6-15,7-16)13-10-4-3-8(14(17)18)5-9(10)12/h3-5,13,15-16H,2,6-7H2,1H3
InChIKeyTWZPYXHGIGGBHX-UHFFFAOYSA-N
XLogP1.74
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.16
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-ethyl-2-[(4-nitro-2-pyridinyl)amino]propane-1,3-diol
CID 107866257
2-(2-iodo-4-nitroanilino)propane-1,3-diol
CID 66093079
N-(3-ethylpentan-3-yl)-2-iodo-5-nitrobenzamide
CID 65039144
N-[3-(aminomethyl)pentan-3-yl]-2-iodo-4-nitrobenzamide
CID 119572047
3-(2-iodo-4-nitroanilino)-2-methylsulfanylbutan-1-ol
CID 106158863
2-ethyl-2-[(4-nitrophenyl)methylamino]butan-1-ol
CID 62517132
2-iodo-4-nitro-N-prop-2-ynylaniline
CID 66093900
N'-(2-iodo-4-nitrophenyl)-N-propylethane-1,2-diamine
CID 66093913
2-iodo-4-nitro-N-octylaniline
CID 115568882
2-(3-amino-5-nitroanilino)-2-ethylpropane-1,3-diol
CID 107868534
2-[(2-chloro-4-nitrophenyl)methylamino]-2-ethylbutan-1-ol
CID 55082634
2-(2,6-dichloro-4-nitroanilino)-2-ethylbutan-1-ol
CID 106891538

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(2-iodo-4-nitroanilino)propane-1,3-diol?
The IUPAC name of 2-ethyl-2-(2-iodo-4-nitroanilino)propane-1,3-diol (CID 107866011) is 2-ethyl-2-(2-iodo-4-nitroanilino)propane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-(2-iodo-4-nitroanilino)propane-1,3-diol?
The canonical SMILES for 2-ethyl-2-(2-iodo-4-nitroanilino)propane-1,3-diol is CCC(CO)(CO)Nc1ccc([N+](=O)[O-])cc1I.
What is the InChIKey of 2-ethyl-2-(2-iodo-4-nitroanilino)propane-1,3-diol?
The InChIKey is TWZPYXHGIGGBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN2O4/c1-2-11(6-15,7-16)13-10-4-3-8(14(17)18)5-9(10)12/h3-5,13,15-16H,2,6-7H2,1H3.
What are the key properties of 2-ethyl-2-(2-iodo-4-nitroanilino)propane-1,3-diol?
2-ethyl-2-(2-iodo-4-nitroanilino)propane-1,3-diol has a molecular weight of 366.16 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(2-iodo-4-nitroanilino)propane-1,3-diol is sourced from PubChem (CID 107866011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).