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

C10H13ClN2O3 — CID 171268516

IUPAC(1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)butan-2-ol
SMILESCC[C@@H](O)[C@@H](N)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13ClN2O3/c1-2-9(14)10(12)6-3-4-7(11)8(5-6)13(15)16/h3-5,9-10,14H,2,12H2,1H3/t9-,10+/m1/s1
InChIKeyZSOFRFOJLZQUNR-ZJUUUORDSA-N
MW244.68 g/mol
LogP2.02
Rot. Bonds4

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

(1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)butan-2-ol (PubChem CID 171268516) has the molecular formula C10H13ClN2O3 and a molecular weight of 244.68 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)butan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)butan-2-ol
PubChem CID171268516
Molecular FormulaC10H13ClN2O3
Molecular Weight244.68 g/mol
Exact Mass244.06
IUPAC Name(1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)butan-2-ol
SMILESCC[C@@H](O)[C@@H](N)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13ClN2O3/c1-2-9(14)10(12)6-3-4-7(11)8(5-6)13(15)16/h3-5,9-10,14H,2,12H2,1H3/t9-,10+/m1/s1
InChIKeyZSOFRFOJLZQUNR-ZJUUUORDSA-N
XLogP2.02
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 52.02
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

(1R,2S)-1-amino-1-(4-chloro-3-nitrophenyl)-5-methylhexan-2-ol
CID 171262865
(1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)propan-2-ol
CID 131600174
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)butan-2-ol
CID 171268543
(1R)-1-(4-chloro-3-nitrophenyl)-3,3-difluoropropan-1-amine
CID 171313698
ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)propanoate;hydrochloride
CID 171206368
(1R)-1-(4-chloro-3-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 171225892
(1R)-1-(4-chloro-3-nitrophenyl)-2-fluoroethanamine;hydrochloride
CID 171225891
(1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171225933
methyl 4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896037
(1S)-1-(4-chloro-3-nitrophenyl)-2,2,2-trifluoroethanol
CID 124549223
ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171241739
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-nitrophenol
CID 171261153

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)butan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)butan-2-ol (CID 171268516) is (1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)butan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)butan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)butan-2-ol is CC[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)butan-2-ol?
The InChIKey is ZSOFRFOJLZQUNR-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H13ClN2O3/c1-2-9(14)10(12)6-3-4-7(11)8(5-6)13(15)16/h3-5,9-10,14H,2,12H2,1H3/t9-,10+/m1/s1.
What are the key properties of (1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)butan-2-ol?
(1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)butan-2-ol has a molecular weight of 244.68 g/mol, XLogP of 2.02, 4 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)butan-2-ol is sourced from PubChem (CID 171268516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).