2-(3,4-dimethoxy-5-nitrophenyl)propan-2-ol

C11H15NO5 — CID 116987734

IUPAC2-(3,4-dimethoxy-5-nitrophenyl)propan-2-ol
SMILESCOc1cc(C(C)(C)O)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C11H15NO5/c1-11(2,13)7-5-8(12(14)15)10(17-4)9(6-7)16-3/h5-6,13H,1-4H3
InChIKeyALDWGWKAYRMULR-UHFFFAOYSA-N
MW241.24 g/mol
LogP1.84
Rot. Bonds4

About 2-(3,4-dimethoxy-5-nitrophenyl)propan-2-ol

2-(3,4-dimethoxy-5-nitrophenyl)propan-2-ol (PubChem CID 116987734) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is 2-(3,4-dimethoxy-5-nitrophenyl)propan-2-ol.

Molecular Properties

Compound Name2-(3,4-dimethoxy-5-nitrophenyl)propan-2-ol
PubChem CID116987734
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name2-(3,4-dimethoxy-5-nitrophenyl)propan-2-ol
SMILESCOc1cc(C(C)(C)O)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C11H15NO5/c1-11(2,13)7-5-8(12(14)15)10(17-4)9(6-7)16-3/h5-6,13H,1-4H3
InChIKeyALDWGWKAYRMULR-UHFFFAOYSA-N
XLogP1.84
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-tert-butyl-2-methoxy-3-nitrophenol
CID 118168089
5-fluoro-1,2-dimethoxy-3-nitrobenzene
CID 118807824
1-(3-methoxy-5-nitro-4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)butane-1,4-diol
CID 67794406
1,2-dimethoxy-4-nitronaphthalene
CID 12579212
2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-2-ol
CID 117404583
5-tert-butyl-2-methoxy-3-nitrobenzaldehyde
CID 58493990
5-tert-butyl-2-methoxy-N-methyl-3-nitroaniline
CID 172680063
5-ethynyl-1,2-dimethoxy-3-nitrobenzene
CID 142496757
5-(iodomethyl)-1,2-dimethoxy-3-nitrobenzene
CID 22959553
5-(dimethoxymethyl)-1,2-dimethoxy-3-nitrobenzene
CID 118565953
5-tert-butyl-2-methoxy-1-[(S)-methylsulfinyl]-3-nitrobenzene
CID 124562055
3-(3,4-dimethoxy-5-nitrophenyl)-3-oxopropanoate
CID 21459038

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxy-5-nitrophenyl)propan-2-ol?
The IUPAC name of 2-(3,4-dimethoxy-5-nitrophenyl)propan-2-ol (CID 116987734) is 2-(3,4-dimethoxy-5-nitrophenyl)propan-2-ol.
What is the SMILES notation for 2-(3,4-dimethoxy-5-nitrophenyl)propan-2-ol?
The canonical SMILES for 2-(3,4-dimethoxy-5-nitrophenyl)propan-2-ol is COc1cc(C(C)(C)O)cc([N+](=O)[O-])c1OC.
What is the InChIKey of 2-(3,4-dimethoxy-5-nitrophenyl)propan-2-ol?
The InChIKey is ALDWGWKAYRMULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5/c1-11(2,13)7-5-8(12(14)15)10(17-4)9(6-7)16-3/h5-6,13H,1-4H3.
What are the key properties of 2-(3,4-dimethoxy-5-nitrophenyl)propan-2-ol?
2-(3,4-dimethoxy-5-nitrophenyl)propan-2-ol has a molecular weight of 241.24 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxy-5-nitrophenyl)propan-2-ol is sourced from PubChem (CID 116987734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).