(1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)propan-2-ol

C9H11ClN2O3 — CID 131600174

IUPAC(1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)propan-2-ol
SMILESC[C@@H](O)[C@@H](N)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H11ClN2O3/c1-5(13)9(11)6-2-3-7(10)8(4-6)12(14)15/h2-5,9,13H,11H2,1H3/t5-,9-/m1/s1
InChIKeyUCUFHLPEUGIBEP-MLUIRONXSA-N
MW230.65 g/mol
LogP1.63
Rot. Bonds3

About (1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)propan-2-ol

(1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)propan-2-ol (PubChem CID 131600174) has the molecular formula C9H11ClN2O3 and a molecular weight of 230.65 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)propan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)propan-2-ol
PubChem CID131600174
Molecular FormulaC9H11ClN2O3
Molecular Weight230.65 g/mol
Exact Mass230.05
IUPAC Name(1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)propan-2-ol
SMILESC[C@@H](O)[C@@H](N)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H11ClN2O3/c1-5(13)9(11)6-2-3-7(10)8(4-6)12(14)15/h2-5,9,13H,11H2,1H3/t5-,9-/m1/s1
InChIKeyUCUFHLPEUGIBEP-MLUIRONXSA-N
XLogP1.63
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.65
LogP ≤ 51.63
H-Bond Donors ≤ 52
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

(1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)butan-2-ol
CID 171268516
(1R,2S)-1-amino-1-(4-chloro-3-nitrophenyl)-5-methylhexan-2-ol
CID 171262865
(1R)-1-(4-chloro-3-nitrophenyl)-3,3-difluoropropan-1-amine
CID 171313698
2-(4-chloro-3-nitrophenyl)propanenitrile
CID 15558037
(1S)-1-(4-chloro-3-nitrophenyl)-2,2,2-trifluoroethanol
CID 124549223
(1R)-1-(4-chloro-3-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 171225892
(1R)-1-(4-chloro-3-nitrophenyl)-2-fluoroethanamine;hydrochloride
CID 171225891
1-amino-1-(4-nitrophenyl)propan-2-ol
CID 55268505
(1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171225933
(1S,2R)-1-amino-1-(3-nitrophenyl)propan-2-ol
CID 130639568
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)propan-2-ol;hydrochloride
CID 171268542
ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)propanoate;hydrochloride
CID 171206368

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)propan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)propan-2-ol (CID 131600174) is (1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)propan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)propan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)propan-2-ol is C[C@@H](O)[C@@H](N)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)propan-2-ol?
The InChIKey is UCUFHLPEUGIBEP-MLUIRONXSA-N. The full InChI is InChI=1S/C9H11ClN2O3/c1-5(13)9(11)6-2-3-7(10)8(4-6)12(14)15/h2-5,9,13H,11H2,1H3/t5-,9-/m1/s1.
What are the key properties of (1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)propan-2-ol?
(1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)propan-2-ol has a molecular weight of 230.65 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)propan-2-ol is sourced from PubChem (CID 131600174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).