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

C11H15ClN2O5 — CID 171263579

IUPAC(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)butan-2-ol;hydrochloride
SMILESCC[C@H](O)[C@H](N)c1cc2c(cc1[N+](=O)[O-])OCO2.Cl
InChIInChI=1S/C11H14N2O5.ClH/c1-2-8(14)11(12)6-3-9-10(18-5-17-9)4-7(6)13(15)16;/h3-4,8,11,14H,2,5,12H2,1H3;1H/t8-,11+;/m0./s1
InChIKeyNFPCMCMGOQBFKY-IBYXRORRSA-N
MW290.70 g/mol
LogP1.52
Rot. Bonds4

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

(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)butan-2-ol;hydrochloride (PubChem CID 171263579) has the molecular formula C11H15ClN2O5 and a molecular weight of 290.70 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)butan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)butan-2-ol;hydrochloride
PubChem CID171263579
Molecular FormulaC11H15ClN2O5
Molecular Weight290.70 g/mol
Exact Mass290.07
IUPAC Name(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)butan-2-ol;hydrochloride
SMILESCC[C@H](O)[C@H](N)c1cc2c(cc1[N+](=O)[O-])OCO2.Cl
InChIInChI=1S/C11H14N2O5.ClH/c1-2-8(14)11(12)6-3-9-10(18-5-17-9)4-7(6)13(15)16;/h3-4,8,11,14H,2,5,12H2,1H3;1H/t8-,11+;/m0./s1
InChIKeyNFPCMCMGOQBFKY-IBYXRORRSA-N
XLogP1.52
TPSA107.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.70
LogP ≤ 51.52
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)hexan-2-ol
CID 171263598
(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 131422553
ethyl (3R)-3-amino-2-fluoro-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171242480
(1S)-1-(6-nitro-1,3-benzodioxol-5-yl)butan-1-amine
CID 171228055
(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethane-1,2-diamine;hydrochloride
CID 171228045
ethyl (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
CID 6709930
(1R)-3,3-difluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 171313772
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)butan-2-ol
CID 171268543
methyl (3S)-3-amino-2,2-dimethyl-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
CID 171249191
ethyl 4-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)but-2-ynoate
CID 18697784
(1R)-3,3,3-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 171208481
(2R)-2-amino-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylsulfanyl]propanoic acid
CID 155487411

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)butan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)butan-2-ol;hydrochloride (CID 171263579) is (1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)butan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)butan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)butan-2-ol;hydrochloride is CC[C@H](O)[C@H](N)c1cc2c(cc1[N+](=O)[O-])OCO2.Cl.
What is the InChIKey of (1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)butan-2-ol;hydrochloride?
The InChIKey is NFPCMCMGOQBFKY-IBYXRORRSA-N. The full InChI is InChI=1S/C11H14N2O5.ClH/c1-2-8(14)11(12)6-3-9-10(18-5-17-9)4-7(6)13(15)16;/h3-4,8,11,14H,2,5,12H2,1H3;1H/t8-,11+;/m0./s1.
What are the key properties of (1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)butan-2-ol;hydrochloride?
(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)butan-2-ol;hydrochloride has a molecular weight of 290.70 g/mol, XLogP of 1.52, 4 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)butan-2-ol;hydrochloride is sourced from PubChem (CID 171263579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).