[4-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]methanol

C13H19NO5 — CID 103034156

IUPAC[4-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]methanol
SMILESCOC(C)(C)CCOc1ccc(CO)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19NO5/c1-13(2,18-3)6-7-19-12-5-4-10(9-15)8-11(12)14(16)17/h4-5,8,15H,6-7,9H2,1-3H3
InChIKeyWOJVPHLSSWMQTE-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.28
Rot. Bonds7

About [4-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]methanol

[4-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]methanol (PubChem CID 103034156) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is [4-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]methanol.

Molecular Properties

Compound Name[4-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]methanol
PubChem CID103034156
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name[4-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]methanol
SMILESCOC(C)(C)CCOc1ccc(CO)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19NO5/c1-13(2,18-3)6-7-19-12-5-4-10(9-15)8-11(12)14(16)17/h4-5,8,15H,6-7,9H2,1-3H3
InChIKeyWOJVPHLSSWMQTE-UHFFFAOYSA-N
XLogP2.28
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.28
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-[4-(hydroxymethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile
CID 65256243
[4-(3-methylsulfanylpropoxy)-3-nitrophenyl]methanol
CID 113473745
3-[4-(hydroxymethyl)-2-nitrophenoxy]propane-1-sulfonic acid
CID 58163388
N-[[4-(3,3-dimethylbutoxy)-3-nitrophenyl]methyl]ethanamine
CID 61481455
1-[4-(hydroxymethyl)-2-nitrophenoxy]-3-methoxypropan-2-ol
CID 63929267
1-[3-(3-methoxy-3-methylbutoxy)-4-nitrophenyl]-N-methylmethanamine
CID 103032761
[3-nitro-4-(2-phenylethoxy)phenyl]methanol
CID 29003909
[3-nitro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanol
CID 116616347
4-(4-ethyl-2-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65256820
[3-nitro-4-(2-thiophen-2-ylethoxy)phenyl]methanol
CID 63773650
(3-nitro-4-propan-2-yloxyphenyl)methanol
CID 28963964
[4-[(3-methoxyphenyl)methoxy]-3-nitrophenyl]methanol
CID 28963761

Frequently Asked Questions

What is the IUPAC name of [4-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]methanol?
The IUPAC name of [4-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]methanol (CID 103034156) is [4-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]methanol.
What is the SMILES notation for [4-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]methanol?
The canonical SMILES for [4-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]methanol is COC(C)(C)CCOc1ccc(CO)cc1[N+](=O)[O-].
What is the InChIKey of [4-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]methanol?
The InChIKey is WOJVPHLSSWMQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-13(2,18-3)6-7-19-12-5-4-10(9-15)8-11(12)14(16)17/h4-5,8,15H,6-7,9H2,1-3H3.
What are the key properties of [4-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]methanol?
[4-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]methanol has a molecular weight of 269.30 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]methanol is sourced from PubChem (CID 103034156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).