3-(2-aminopropan-2-yl)-5-nitrophenol

C9H12N2O3 — CID 159389626

IUPAC3-(2-aminopropan-2-yl)-5-nitrophenol
SMILESCC(C)(N)c1cc(O)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H12N2O3/c1-9(2,10)6-3-7(11(13)14)5-8(12)4-6/h3-5,12H,10H2,1-2H3
InChIKeyLLYFXNHDIOHOFC-UHFFFAOYSA-N
MW196.21 g/mol
LogP1.49
Rot. Bonds2

About 3-(2-aminopropan-2-yl)-5-nitrophenol

3-(2-aminopropan-2-yl)-5-nitrophenol (PubChem CID 159389626) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-(2-aminopropan-2-yl)-5-nitrophenol.

Molecular Properties

Compound Name3-(2-aminopropan-2-yl)-5-nitrophenol
PubChem CID159389626
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name3-(2-aminopropan-2-yl)-5-nitrophenol
SMILESCC(C)(N)c1cc(O)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H12N2O3/c1-9(2,10)6-3-7(11(13)14)5-8(12)4-6/h3-5,12H,10H2,1-2H3
InChIKeyLLYFXNHDIOHOFC-UHFFFAOYSA-N
XLogP1.49
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

tris(3,5-dinitrophenol);samarium
CID 10818480
3-(3-hydroxy-5-nitrophenyl)-5-nitrophenol
CID 139845481
(2R)-2-amino-2-(3-bromo-5-nitrophenyl)propanoic acid
CID 66665328
2-[3-amino-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol;1,1,1,3,3,3-hexafluoro-2-[3-nitro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol
CID 158694594
(3-tert-butyl-5-nitrophenyl)boronic acid
CID 140762267
3-hydroxy-5-nitrobenzaldehyde
CID 10580244
5,11-ditert-butyl-17,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol
CID 10699174
3-hydroxy-N,N-dimethyl-5-nitrobenzamide
CID 124705788
3-ethynyl-5-nitrophenol
CID 167740962
1-nitro-3,5-bis(trichloromethyl)benzene
CID 629531
2-amino-2-(4-nitrophenyl)propan-1-ol
CID 55268506
tert-butyl N-[(3-hydroxy-5-nitrophenyl)methyl]carbamate
CID 170647020

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopropan-2-yl)-5-nitrophenol?
The IUPAC name of 3-(2-aminopropan-2-yl)-5-nitrophenol (CID 159389626) is 3-(2-aminopropan-2-yl)-5-nitrophenol.
What is the SMILES notation for 3-(2-aminopropan-2-yl)-5-nitrophenol?
The canonical SMILES for 3-(2-aminopropan-2-yl)-5-nitrophenol is CC(C)(N)c1cc(O)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(2-aminopropan-2-yl)-5-nitrophenol?
The InChIKey is LLYFXNHDIOHOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-9(2,10)6-3-7(11(13)14)5-8(12)4-6/h3-5,12H,10H2,1-2H3.
What are the key properties of 3-(2-aminopropan-2-yl)-5-nitrophenol?
3-(2-aminopropan-2-yl)-5-nitrophenol has a molecular weight of 196.21 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminopropan-2-yl)-5-nitrophenol is sourced from PubChem (CID 159389626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).