2-[3-(hydroxymethyl)-1-nitropentan-2-yl]-6-methoxyphenol

C13H19NO5 — CID 53360978

IUPAC2-[3-(hydroxymethyl)-1-nitropentan-2-yl]-6-methoxyphenol
SMILESCCC(CO)C(C[N+](=O)[O-])c1cccc(OC)c1O
InChIInChI=1S/C13H19NO5/c1-3-9(8-15)11(7-14(17)18)10-5-4-6-12(19-2)13(10)16/h4-6,9,11,15-16H,3,7-8H2,1-2H3
InChIKeyCDSACPWFHRQMNG-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.78
Rot. Bonds7

About 2-[3-(hydroxymethyl)-1-nitropentan-2-yl]-6-methoxyphenol

2-[3-(hydroxymethyl)-1-nitropentan-2-yl]-6-methoxyphenol (PubChem CID 53360978) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-1-nitropentan-2-yl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)-1-nitropentan-2-yl]-6-methoxyphenol
PubChem CID53360978
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name2-[3-(hydroxymethyl)-1-nitropentan-2-yl]-6-methoxyphenol
SMILESCCC(CO)C(C[N+](=O)[O-])c1cccc(OC)c1O
InChIInChI=1S/C13H19NO5/c1-3-9(8-15)11(7-14(17)18)10-5-4-6-12(19-2)13(10)16/h4-6,9,11,15-16H,3,7-8H2,1-2H3
InChIKeyCDSACPWFHRQMNG-UHFFFAOYSA-N
XLogP1.78
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.78
H-Bond Donors ≤ 52
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

2-methoxy-6-(1-nitro-3-phenylpropan-2-yl)phenol
CID 71501349
2-(1-cyclohexyl-2-nitroethyl)-6-methoxyphenol
CID 71501343
2-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 66625024
ethyl 2-acetyl-3-(2-methoxyphenyl)-4-nitrobutanoate
CID 25228165
2-[(1R)-1-amino-2-hydroxyethyl]-6-methoxyphenol;hydrochloride
CID 171231915
2-[(1S)-1-amino-2-hydroxyethyl]-6-methoxyphenol;hydrochloride
CID 171212313
2-(3-amino-4-hydroxybutan-2-yl)-6-methoxyphenol
CID 83909620
(1S,2S)-1-(2-methoxyphenyl)-2-nitrobutan-1-ol
CID 102479590
5-(2-hydroxy-3-methoxyphenyl)heptan-2-one
CID 83930594
2-(2-amino-1-hydroxyethyl)-6-methoxyphenol
CID 16768128
2-[(1R)-1-aminobutyl]-6-methoxyphenol
CID 171212277
2,3-dihydroxy-1-(2-hydroxy-3-methoxyphenyl)propan-1-one
CID 141355227

Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)-1-nitropentan-2-yl]-6-methoxyphenol?
The IUPAC name of 2-[3-(hydroxymethyl)-1-nitropentan-2-yl]-6-methoxyphenol (CID 53360978) is 2-[3-(hydroxymethyl)-1-nitropentan-2-yl]-6-methoxyphenol.
What is the SMILES notation for 2-[3-(hydroxymethyl)-1-nitropentan-2-yl]-6-methoxyphenol?
The canonical SMILES for 2-[3-(hydroxymethyl)-1-nitropentan-2-yl]-6-methoxyphenol is CCC(CO)C(C[N+](=O)[O-])c1cccc(OC)c1O.
What is the InChIKey of 2-[3-(hydroxymethyl)-1-nitropentan-2-yl]-6-methoxyphenol?
The InChIKey is CDSACPWFHRQMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-3-9(8-15)11(7-14(17)18)10-5-4-6-12(19-2)13(10)16/h4-6,9,11,15-16H,3,7-8H2,1-2H3.
What are the key properties of 2-[3-(hydroxymethyl)-1-nitropentan-2-yl]-6-methoxyphenol?
2-[3-(hydroxymethyl)-1-nitropentan-2-yl]-6-methoxyphenol has a molecular weight of 269.30 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)-1-nitropentan-2-yl]-6-methoxyphenol is sourced from PubChem (CID 53360978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).