2-methyl-3-(4-nitro-3-propan-2-yloxyanilino)propane-1,2-diol

C13H20N2O5 — CID 83013404

IUPAC2-methyl-3-(4-nitro-3-propan-2-yloxyanilino)propane-1,2-diol
SMILESCC(C)Oc1cc(NCC(C)(O)CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O5/c1-9(2)20-12-6-10(4-5-11(12)15(18)19)14-7-13(3,17)8-16/h4-6,9,14,16-17H,7-8H2,1-3H3
InChIKeyWJCFBARZOWCEJB-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.54
Rot. Bonds7

About 2-methyl-3-(4-nitro-3-propan-2-yloxyanilino)propane-1,2-diol

2-methyl-3-(4-nitro-3-propan-2-yloxyanilino)propane-1,2-diol (PubChem CID 83013404) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-methyl-3-(4-nitro-3-propan-2-yloxyanilino)propane-1,2-diol.

Molecular Properties

Compound Name2-methyl-3-(4-nitro-3-propan-2-yloxyanilino)propane-1,2-diol
PubChem CID83013404
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name2-methyl-3-(4-nitro-3-propan-2-yloxyanilino)propane-1,2-diol
SMILESCC(C)Oc1cc(NCC(C)(O)CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O5/c1-9(2)20-12-6-10(4-5-11(12)15(18)19)14-7-13(3,17)8-16/h4-6,9,14,16-17H,7-8H2,1-3H3
InChIKeyWJCFBARZOWCEJB-UHFFFAOYSA-N
XLogP1.54
TPSA104.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.54
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

N-(2,2-dimethylbutyl)-4-nitro-3-propan-2-yloxyaniline
CID 103462587
2,2-dimethyl-3-(4-nitro-3-propan-2-yloxyanilino)propanoic acid
CID 83005729
2-(4-nitro-3-propan-2-yloxyanilino)acetic acid
CID 83002908
3-(4-amino-3-propan-2-yloxyanilino)-2-methylpropane-1,2-diol
CID 83002120
2-(4-nitro-3-propan-2-yloxyanilino)propane-1,3-diol
CID 83012774
N,2-dimethyl-N'-(4-nitro-3-propan-2-yloxyphenyl)propane-1,3-diamine
CID 83013408
4-nitro-3-propan-2-yloxy-N-prop-2-enylaniline
CID 83012928
2-N,2-N-dimethyl-1-N-(4-nitro-3-propan-2-yloxyphenyl)propane-1,2-diamine
CID 83012694
1-N-(4-nitro-3-propan-2-yloxyphenyl)butane-1,3-diamine
CID 83013089
1-methoxy-3-(4-nitro-3-propan-2-yloxyanilino)propan-2-ol
CID 83013242
(4-nitro-3-propan-2-yloxyphenyl)hydrazine
CID 83002210
N'-(4-nitro-3-propan-2-yloxyphenyl)butane-1,4-diamine
CID 83002070

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-nitro-3-propan-2-yloxyanilino)propane-1,2-diol?
The IUPAC name of 2-methyl-3-(4-nitro-3-propan-2-yloxyanilino)propane-1,2-diol (CID 83013404) is 2-methyl-3-(4-nitro-3-propan-2-yloxyanilino)propane-1,2-diol.
What is the SMILES notation for 2-methyl-3-(4-nitro-3-propan-2-yloxyanilino)propane-1,2-diol?
The canonical SMILES for 2-methyl-3-(4-nitro-3-propan-2-yloxyanilino)propane-1,2-diol is CC(C)Oc1cc(NCC(C)(O)CO)ccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-(4-nitro-3-propan-2-yloxyanilino)propane-1,2-diol?
The InChIKey is WJCFBARZOWCEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5/c1-9(2)20-12-6-10(4-5-11(12)15(18)19)14-7-13(3,17)8-16/h4-6,9,14,16-17H,7-8H2,1-3H3.
What are the key properties of 2-methyl-3-(4-nitro-3-propan-2-yloxyanilino)propane-1,2-diol?
2-methyl-3-(4-nitro-3-propan-2-yloxyanilino)propane-1,2-diol has a molecular weight of 284.31 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-nitro-3-propan-2-yloxyanilino)propane-1,2-diol is sourced from PubChem (CID 83013404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).