(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)hexan-2-ol

C13H18N2O5 — CID 171263598

IUPAC(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)hexan-2-ol
SMILESCCCC[C@H](O)[C@H](N)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C13H18N2O5/c1-2-3-4-10(16)13(14)8-5-11-12(20-7-19-11)6-9(8)15(17)18/h5-6,10,13,16H,2-4,7,14H2,1H3/t10-,13+/m0/s1
InChIKeyAHDHFGPHIRAJLK-GXFFZTMASA-N
MW282.30 g/mol
LogP1.87
Rot. Bonds6

About (1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)hexan-2-ol

(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)hexan-2-ol (PubChem CID 171263598) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)hexan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)hexan-2-ol
PubChem CID171263598
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)hexan-2-ol
SMILESCCCC[C@H](O)[C@H](N)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C13H18N2O5/c1-2-3-4-10(16)13(14)8-5-11-12(20-7-19-11)6-9(8)15(17)18/h5-6,10,13,16H,2-4,7,14H2,1H3/t10-,13+/m0/s1
InChIKeyAHDHFGPHIRAJLK-GXFFZTMASA-N
XLogP1.87
TPSA107.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(6-nitro-1,3-benzodioxol-5-yl)butan-2-ol;hydrochloride
CID 171263579
(1S,2R)-1-amino-1-(6-chloro-1,3-benzodioxol-5-yl)hexan-2-ol
CID 171271368
(1S)-1-(6-nitro-1,3-benzodioxol-5-yl)butan-1-amine
CID 171228055
ethyl (3R)-3-amino-2-fluoro-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171242480
(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 131422553
ethyl (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
CID 6709930
(2R)-2-amino-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylsulfanyl]propanoic acid
CID 155487411
(1R)-3,3-difluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 171313772
(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethane-1,2-diamine;hydrochloride
CID 171228045
ethyl 4-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)but-2-ynoate
CID 18697784
2-[(1R,2S)-1-amino-2-hydroxyhexyl]-4-nitrophenol;hydrochloride
CID 171260782
2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromo-4-nitrophenol
CID 171270660

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)hexan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)hexan-2-ol (CID 171263598) is (1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)hexan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)hexan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)hexan-2-ol is CCCC[C@H](O)[C@H](N)c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of (1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)hexan-2-ol?
The InChIKey is AHDHFGPHIRAJLK-GXFFZTMASA-N. The full InChI is InChI=1S/C13H18N2O5/c1-2-3-4-10(16)13(14)8-5-11-12(20-7-19-11)6-9(8)15(17)18/h5-6,10,13,16H,2-4,7,14H2,1H3/t10-,13+/m0/s1.
What are the key properties of (1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)hexan-2-ol?
(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)hexan-2-ol has a molecular weight of 282.30 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)hexan-2-ol is sourced from PubChem (CID 171263598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).