nitric acid;1-phenylethanol

C8H11NO4 — CID 67855225

IUPACnitric acid;1-phenylethanol
SMILESCC(O)c1ccccc1.O=[N+]([O-])O
InChIInChI=1S/C8H10O.HNO3/c1-7(9)8-5-3-2-4-6-8;2-1(3)4/h2-7,9H,1H3;(H,2,3,4)
InChIKeyTVEFYGVGFFCPBW-UHFFFAOYSA-N
MW185.18 g/mol
LogP1.39
Rot. Bonds1

About nitric acid;1-phenylethanol

nitric acid;1-phenylethanol (PubChem CID 67855225) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is nitric acid;1-phenylethanol.

Molecular Properties

Compound Namenitric acid;1-phenylethanol
PubChem CID67855225
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Namenitric acid;1-phenylethanol
SMILESCC(O)c1ccccc1.O=[N+]([O-])O
InChIInChI=1S/C8H10O.HNO3/c1-7(9)8-5-3-2-4-6-8;2-1(3)4/h2-7,9H,1H3;(H,2,3,4)
InChIKeyTVEFYGVGFFCPBW-UHFFFAOYSA-N
XLogP1.39
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(1S)-1-phenylethanol
CID 157125626
azane;(1R)-1-phenylethanol
CID 126646564
carbanide;(1R)-1-phenylethanol;zinc
CID 177390370
2-methylpropan-2-ol;1-phenylethanol
CID 160949043
(1S,2S)-1-nitro-2-phenylethane-1,2-diol
CID 101193142
benzene;nitro(phenyl)methanol
CID 174698323
2,3-dimethylbutane-2,3-diol;1-phenylethanol
CID 67631199
(2R,3R)-1-nitro-3-phenylbutan-2-ol
CID 102161516
1-nitro-4-phenylpentan-2-ol
CID 121216644
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
fluorobenzene;bis(nitric acid)
CID 88837609
nitric acid;tetraphenylstibanium
CID 54606514

Frequently Asked Questions

What is the IUPAC name of nitric acid;1-phenylethanol?
The IUPAC name of nitric acid;1-phenylethanol (CID 67855225) is nitric acid;1-phenylethanol.
What is the SMILES notation for nitric acid;1-phenylethanol?
The canonical SMILES for nitric acid;1-phenylethanol is CC(O)c1ccccc1.O=[N+]([O-])O.
What is the InChIKey of nitric acid;1-phenylethanol?
The InChIKey is TVEFYGVGFFCPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O.HNO3/c1-7(9)8-5-3-2-4-6-8;2-1(3)4/h2-7,9H,1H3;(H,2,3,4).
What are the key properties of nitric acid;1-phenylethanol?
nitric acid;1-phenylethanol has a molecular weight of 185.18 g/mol, XLogP of 1.39, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nitric acid;1-phenylethanol is sourced from PubChem (CID 67855225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).