[2-hydroxy-2-(4-methoxyphenyl)propyl] nitrate

C10H13NO5 — CID 10751764

IUPAC[2-hydroxy-2-(4-methoxyphenyl)propyl] nitrate
SMILESCOc1ccc(C(C)(O)CO[N+](=O)[O-])cc1
InChIInChI=1S/C10H13NO5/c1-10(12,7-16-11(13)14)8-3-5-9(15-2)6-4-8/h3-6,12H,7H2,1-2H3
InChIKeyBSJWGDSVMPNESX-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.11
Rot. Bonds5

About [2-hydroxy-2-(4-methoxyphenyl)propyl] nitrate

[2-hydroxy-2-(4-methoxyphenyl)propyl] nitrate (PubChem CID 10751764) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is [2-hydroxy-2-(4-methoxyphenyl)propyl] nitrate.

Molecular Properties

Compound Name[2-hydroxy-2-(4-methoxyphenyl)propyl] nitrate
PubChem CID10751764
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Name[2-hydroxy-2-(4-methoxyphenyl)propyl] nitrate
SMILESCOc1ccc(C(C)(O)CO[N+](=O)[O-])cc1
InChIInChI=1S/C10H13NO5/c1-10(12,7-16-11(13)14)8-3-5-9(15-2)6-4-8/h3-6,12H,7H2,1-2H3
InChIKeyBSJWGDSVMPNESX-UHFFFAOYSA-N
XLogP1.11
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.11
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

2-(4-methoxyphenyl)butan-2-ol
CID 10307904
1-[4-[[4-[1-hydroxy-1-(4-methoxyphenyl)ethyl]phenyl]-dimethyl-λ4-sulfanyl]phenyl]-1-(4-methoxyphenyl)ethanol
CID 170080996
(3S)-3-hydroxy-3-(4-methoxyphenyl)butanal
CID 97030756
1-(4-methoxyphenoxy)-2-phenylpropan-2-ol
CID 62373674
2-(4-methoxyphenyl)-6,6-dimethylheptan-2-ol
CID 114209720
CID 102373172
CID 102373172
ethane;2-[4-(2-hydroxy-1-methoxypropan-2-yl)phenyl]-1-methoxypropan-2-ol
CID 156647383
(2S,4S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-4,5-dinitrooxypentanoic acid
CID 87079878
(4-methoxyphenyl)methanol;nitric acid
CID 71402449
2-(4-methoxyphenyl)-1-(4-methylphenyl)propan-2-ol
CID 60798775
4-(tert-butylamino)-2-(4-methoxyphenyl)butan-2-ol
CID 66002453
2-(4-tert-butylphenyl)-1-methoxypropan-2-ol
CID 62550666

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-(4-methoxyphenyl)propyl] nitrate?
The IUPAC name of [2-hydroxy-2-(4-methoxyphenyl)propyl] nitrate (CID 10751764) is [2-hydroxy-2-(4-methoxyphenyl)propyl] nitrate.
What is the SMILES notation for [2-hydroxy-2-(4-methoxyphenyl)propyl] nitrate?
The canonical SMILES for [2-hydroxy-2-(4-methoxyphenyl)propyl] nitrate is COc1ccc(C(C)(O)CO[N+](=O)[O-])cc1.
What is the InChIKey of [2-hydroxy-2-(4-methoxyphenyl)propyl] nitrate?
The InChIKey is BSJWGDSVMPNESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5/c1-10(12,7-16-11(13)14)8-3-5-9(15-2)6-4-8/h3-6,12H,7H2,1-2H3.
What are the key properties of [2-hydroxy-2-(4-methoxyphenyl)propyl] nitrate?
[2-hydroxy-2-(4-methoxyphenyl)propyl] nitrate has a molecular weight of 227.22 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-(4-methoxyphenyl)propyl] nitrate is sourced from PubChem (CID 10751764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).