2-methoxy-6-(1-nitro-3-phenylpropan-2-yl)phenol

C16H17NO4 — CID 71501349

IUPAC2-methoxy-6-(1-nitro-3-phenylpropan-2-yl)phenol
SMILESCOc1cccc(C(Cc2ccccc2)C[N+](=O)[O-])c1O
InChIInChI=1S/C16H17NO4/c1-21-15-9-5-8-14(16(15)18)13(11-17(19)20)10-12-6-3-2-4-7-12/h2-9,13,18H,10-11H2,1H3
InChIKeyLMUSZAJHUQIFIT-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.00
Rot. Bonds6

About 2-methoxy-6-(1-nitro-3-phenylpropan-2-yl)phenol

2-methoxy-6-(1-nitro-3-phenylpropan-2-yl)phenol (PubChem CID 71501349) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-methoxy-6-(1-nitro-3-phenylpropan-2-yl)phenol.

Molecular Properties

Compound Name2-methoxy-6-(1-nitro-3-phenylpropan-2-yl)phenol
PubChem CID71501349
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name2-methoxy-6-(1-nitro-3-phenylpropan-2-yl)phenol
SMILESCOc1cccc(C(Cc2ccccc2)C[N+](=O)[O-])c1O
InChIInChI=1S/C16H17NO4/c1-21-15-9-5-8-14(16(15)18)13(11-17(19)20)10-12-6-3-2-4-7-12/h2-9,13,18H,10-11H2,1H3
InChIKeyLMUSZAJHUQIFIT-UHFFFAOYSA-N
XLogP3.00
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
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

2-[3-(hydroxymethyl)-1-nitropentan-2-yl]-6-methoxyphenol
CID 53360978
2-(1-cyclohexyl-2-nitroethyl)-6-methoxyphenol
CID 71501343
2-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-6-methoxyphenol;hydrochloride
CID 171270288
2-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 66625024
4-hydroxy-3-[1-(2-methoxyphenyl)-2-nitroethyl]naphthalene-1,2-dione
CID 102395757
1-(1-bromo-2-phenylethyl)-2-methoxybenzene
CID 63017425
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-phenylethanol
CID 7172148
1-(4,5-dimethoxy-2-nitrophenyl)-2-phenylethanol
CID 44630810
2-[(2S)-1-nitrobutan-2-yl]phenol
CID 100982834
(1S,2S)-1-(2-methoxyphenyl)-2-nitrobutan-1-ol
CID 102479590
2-[1-(2-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid
CID 141237614
3-[2-nitro-1-(2-phenylmethoxyphenyl)ethyl]pentane-2,4-dione
CID 76575291

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-(1-nitro-3-phenylpropan-2-yl)phenol?
The IUPAC name of 2-methoxy-6-(1-nitro-3-phenylpropan-2-yl)phenol (CID 71501349) is 2-methoxy-6-(1-nitro-3-phenylpropan-2-yl)phenol.
What is the SMILES notation for 2-methoxy-6-(1-nitro-3-phenylpropan-2-yl)phenol?
The canonical SMILES for 2-methoxy-6-(1-nitro-3-phenylpropan-2-yl)phenol is COc1cccc(C(Cc2ccccc2)C[N+](=O)[O-])c1O.
What is the InChIKey of 2-methoxy-6-(1-nitro-3-phenylpropan-2-yl)phenol?
The InChIKey is LMUSZAJHUQIFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-21-15-9-5-8-14(16(15)18)13(11-17(19)20)10-12-6-3-2-4-7-12/h2-9,13,18H,10-11H2,1H3.
What are the key properties of 2-methoxy-6-(1-nitro-3-phenylpropan-2-yl)phenol?
2-methoxy-6-(1-nitro-3-phenylpropan-2-yl)phenol has a molecular weight of 287.32 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-(1-nitro-3-phenylpropan-2-yl)phenol is sourced from PubChem (CID 71501349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).