(1S)-1-(2-chlorophenyl)-2-nitroethanol

C8H8ClNO3 — CID 11550196

IUPAC(1S)-1-(2-chlorophenyl)-2-nitroethanol
SMILESO=[N+]([O-])C[C@@H](O)c1ccccc1Cl
InChIInChI=1S/C8H8ClNO3/c9-7-4-2-1-3-6(7)8(11)5-10(12)13/h1-4,8,11H,5H2/t8-/m1/s1
InChIKeyNSILZMQANUEUBT-MRVPVSSYSA-N
MW201.61 g/mol
LogP1.65
Rot. Bonds3

About (1S)-1-(2-chlorophenyl)-2-nitroethanol

(1S)-1-(2-chlorophenyl)-2-nitroethanol (PubChem CID 11550196) has the molecular formula C8H8ClNO3 and a molecular weight of 201.61 g/mol. Its IUPAC name is (1S)-1-(2-chlorophenyl)-2-nitroethanol.

Molecular Properties

Compound Name(1S)-1-(2-chlorophenyl)-2-nitroethanol
PubChem CID11550196
Molecular FormulaC8H8ClNO3
Molecular Weight201.61 g/mol
Exact Mass201.02
IUPAC Name(1S)-1-(2-chlorophenyl)-2-nitroethanol
SMILESO=[N+]([O-])C[C@@H](O)c1ccccc1Cl
InChIInChI=1S/C8H8ClNO3/c9-7-4-2-1-3-6(7)8(11)5-10(12)13/h1-4,8,11H,5H2/t8-/m1/s1
InChIKeyNSILZMQANUEUBT-MRVPVSSYSA-N
XLogP1.65
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 ≤ 51.65
H-Bond Donors ≤ 51
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

1-[2-(aminomethyl)phenyl]-2-nitroethanol
CID 152641794
(3R)-3-(2-chlorophenyl)-4-nitrobutanoic acid
CID 94688236
(4R)-4-(2-chlorophenyl)-5-nitropentan-2-one
CID 132524338
1-chloro-2-(1-nitroethyl)benzene
CID 21252639
1-chloro-2-[(2S,3S)-1,3-dinitropentan-2-yl]benzene
CID 15940431
(3S)-3-(2-chlorophenyl)-3-hydroxypropanoic acid
CID 11975499
(1R)-2-bromo-1-(2-chlorophenyl)ethanol
CID 25324199
(1R)-2-amino-1-(2-chlorophenyl)ethanol;hydrochloride
CID 70700860
2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine
CID 15031
2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine;hydrochloride
CID 23724975
1-chloro-4-(2-chlorophenyl)-4-hydroxybutan-2-one
CID 86094254
1-chloro-2-(1-diphenoxyphosphoryl-2-nitroethyl)benzene
CID 135034745

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chlorophenyl)-2-nitroethanol?
The IUPAC name of (1S)-1-(2-chlorophenyl)-2-nitroethanol (CID 11550196) is (1S)-1-(2-chlorophenyl)-2-nitroethanol.
What is the SMILES notation for (1S)-1-(2-chlorophenyl)-2-nitroethanol?
The canonical SMILES for (1S)-1-(2-chlorophenyl)-2-nitroethanol is O=[N+]([O-])C[C@@H](O)c1ccccc1Cl.
What is the InChIKey of (1S)-1-(2-chlorophenyl)-2-nitroethanol?
The InChIKey is NSILZMQANUEUBT-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H8ClNO3/c9-7-4-2-1-3-6(7)8(11)5-10(12)13/h1-4,8,11H,5H2/t8-/m1/s1.
What are the key properties of (1S)-1-(2-chlorophenyl)-2-nitroethanol?
(1S)-1-(2-chlorophenyl)-2-nitroethanol has a molecular weight of 201.61 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-chlorophenyl)-2-nitroethanol is sourced from PubChem (CID 11550196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).