2-ethyl-2-(3-methoxy-5-nitroanilino)propane-1,3-diol

C12H18N2O5 — CID 107866172

IUPAC2-ethyl-2-(3-methoxy-5-nitroanilino)propane-1,3-diol
SMILESCCC(CO)(CO)Nc1cc(OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O5/c1-3-12(7-15,8-16)13-9-4-10(14(17)18)6-11(5-9)19-2/h4-6,13,15-16H,3,7-8H2,1-2H3
InChIKeyHROXESVVOCOIBI-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.15
Rot. Bonds7

About 2-ethyl-2-(3-methoxy-5-nitroanilino)propane-1,3-diol

2-ethyl-2-(3-methoxy-5-nitroanilino)propane-1,3-diol (PubChem CID 107866172) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is 2-ethyl-2-(3-methoxy-5-nitroanilino)propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-(3-methoxy-5-nitroanilino)propane-1,3-diol
PubChem CID107866172
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name2-ethyl-2-(3-methoxy-5-nitroanilino)propane-1,3-diol
SMILESCCC(CO)(CO)Nc1cc(OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O5/c1-3-12(7-15,8-16)13-9-4-10(14(17)18)6-11(5-9)19-2/h4-6,13,15-16H,3,7-8H2,1-2H3
InChIKeyHROXESVVOCOIBI-UHFFFAOYSA-N
XLogP1.15
TPSA104.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(3-nitro-5-propoxyanilino)butan-1-ol
CID 80731789
2-ethyl-2-(3-nitro-5-propan-2-yloxyanilino)butan-1-ol
CID 80731790
2-(3-amino-5-nitroanilino)-2-ethylpropane-1,3-diol
CID 107868534
2-ethyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol
CID 80803479
1-(3-methoxy-5-nitroanilino)-2-methylbutan-2-ol
CID 80724443
3-(3-methoxy-5-nitroanilino)-2,2,3-trimethylbutanoic acid
CID 80743049
2-ethyl-2-[(3-methoxy-5-nitroanilino)methyl]butanoic acid
CID 115430168
1-(3-methoxy-5-nitroanilino)-2-methylpentan-2-ol
CID 106290807
N-(3-ethylpentan-3-yl)-3-hydrazinyl-5-nitroaniline
CID 80915908
3-(3-methoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427751
2-ethyl-2-[(6-nitro-3-pyridinyl)amino]propane-1,3-diol
CID 107866093
N-tert-butyl-2-(3-methoxy-5-nitroanilino)acetamide
CID 80533576

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(3-methoxy-5-nitroanilino)propane-1,3-diol?
The IUPAC name of 2-ethyl-2-(3-methoxy-5-nitroanilino)propane-1,3-diol (CID 107866172) is 2-ethyl-2-(3-methoxy-5-nitroanilino)propane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-(3-methoxy-5-nitroanilino)propane-1,3-diol?
The canonical SMILES for 2-ethyl-2-(3-methoxy-5-nitroanilino)propane-1,3-diol is CCC(CO)(CO)Nc1cc(OC)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-ethyl-2-(3-methoxy-5-nitroanilino)propane-1,3-diol?
The InChIKey is HROXESVVOCOIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-3-12(7-15,8-16)13-9-4-10(14(17)18)6-11(5-9)19-2/h4-6,13,15-16H,3,7-8H2,1-2H3.
What are the key properties of 2-ethyl-2-(3-methoxy-5-nitroanilino)propane-1,3-diol?
2-ethyl-2-(3-methoxy-5-nitroanilino)propane-1,3-diol has a molecular weight of 270.28 g/mol, XLogP of 1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(3-methoxy-5-nitroanilino)propane-1,3-diol is sourced from PubChem (CID 107866172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).