1-chloro-2-nitro-1-phenylethanol

C8H8ClNO3 — CID 174781178

IUPAC1-chloro-2-nitro-1-phenylethanol
SMILESO=[N+]([O-])CC(O)(Cl)c1ccccc1
InChIInChI=1S/C8H8ClNO3/c9-8(11,6-10(12)13)7-4-2-1-3-5-7/h1-5,11H,6H2
InChIKeyNWWDZJTXCODDDI-UHFFFAOYSA-N
MW201.61 g/mol
LogP1.35
Rot. Bonds3

About 1-chloro-2-nitro-1-phenylethanol

1-chloro-2-nitro-1-phenylethanol (PubChem CID 174781178) has the molecular formula C8H8ClNO3 and a molecular weight of 201.61 g/mol. Its IUPAC name is 1-chloro-2-nitro-1-phenylethanol.

Molecular Properties

Compound Name1-chloro-2-nitro-1-phenylethanol
PubChem CID174781178
Molecular FormulaC8H8ClNO3
Molecular Weight201.61 g/mol
Exact Mass201.02
IUPAC Name1-chloro-2-nitro-1-phenylethanol
SMILESO=[N+]([O-])CC(O)(Cl)c1ccccc1
InChIInChI=1S/C8H8ClNO3/c9-8(11,6-10(12)13)7-4-2-1-3-5-7/h1-5,11H,6H2
InChIKeyNWWDZJTXCODDDI-UHFFFAOYSA-N
XLogP1.35
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.61
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-nitro-2-phenylpropan-2-ol
CID 101414779
1,1,2-trinitroethylbenzene
CID 18981522
propan-2-yl (2S)-2-hydroxy-3-nitro-2-phenylpropanoate
CID 125473919
(1S)-2-nitro-1-phenyl-1-pyridin-2-ylethanol
CID 139167628
benzyl 2-hydroxy-3-nitro-2-phenylpropanoate
CID 162413901
1-chloro-1,3-dinitro-1-phenylpropan-2-one
CID 141190264
(1,1-dimethoxy-2-nitroethyl)benzene
CID 822390
2-nitro-1-phenylpropane-1,1-diol
CID 67839406
3-methyl-4-nitro-1,3-diphenylbutan-1-one
CID 14638021
(3S)-3-methyl-4-nitro-3-phenylbutanal
CID 121218200
dichloro(phenyl)methanol
CID 25493
(2-nitro-1-phenyl-1-prop-2-enoxyethyl)benzene
CID 11000538

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-nitro-1-phenylethanol?
The IUPAC name of 1-chloro-2-nitro-1-phenylethanol (CID 174781178) is 1-chloro-2-nitro-1-phenylethanol.
What is the SMILES notation for 1-chloro-2-nitro-1-phenylethanol?
The canonical SMILES for 1-chloro-2-nitro-1-phenylethanol is O=[N+]([O-])CC(O)(Cl)c1ccccc1.
What is the InChIKey of 1-chloro-2-nitro-1-phenylethanol?
The InChIKey is NWWDZJTXCODDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO3/c9-8(11,6-10(12)13)7-4-2-1-3-5-7/h1-5,11H,6H2.
What are the key properties of 1-chloro-2-nitro-1-phenylethanol?
1-chloro-2-nitro-1-phenylethanol has a molecular weight of 201.61 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-nitro-1-phenylethanol is sourced from PubChem (CID 174781178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).