3-aminohexan-2-ol;3-amino-2-hydroxyhexanoic acid;2-hydroxy-3-nitrohexanoic acid;1-nitrobutane

C22H48N4O11 — CID 158906648

IUPAC3-aminohexan-2-ol;3-amino-2-hydroxyhexanoic acid;2-hydroxy-3-nitrohexanoic acid;1-nitrobutane
SMILESCCCC(C(O)C(=O)O)[N+](=O)[O-].CCCC(N)C(C)O.CCCC(N)C(O)C(=O)O.CCCC[N+](=O)[O-]
InChIInChI=1S/C6H11NO5.C6H13NO3.C6H15NO.C4H9NO2/c1-2-3-4(7(11)12)5(8)6(9)10;1-2-3-4(7)5(8)6(9)10;1-3-4-6(7)5(2)8;1-2-3-4-5(6)7/h4-5,8H,2-3H2,1H3,(H,9,10);4-5,8H,2-3,7H2,1H3,(H,9,10);5-6,8H,3-4,7H2,1-2H3;2-4H2,1H3
InChIKeyJGCZSBSKVHXKDO-UHFFFAOYSA-N
MW544.64 g/mol
LogP0.99
Rot. Bonds15

About 3-aminohexan-2-ol;3-amino-2-hydroxyhexanoic acid;2-hydroxy-3-nitrohexanoic acid;1-nitrobutane

3-aminohexan-2-ol;3-amino-2-hydroxyhexanoic acid;2-hydroxy-3-nitrohexanoic acid;1-nitrobutane (PubChem CID 158906648) has the molecular formula C22H48N4O11 and a molecular weight of 544.64 g/mol. Its IUPAC name is 3-aminohexan-2-ol;3-amino-2-hydroxyhexanoic acid;2-hydroxy-3-nitrohexanoic acid;1-nitrobutane.

Molecular Properties

Compound Name3-aminohexan-2-ol;3-amino-2-hydroxyhexanoic acid;2-hydroxy-3-nitrohexanoic acid;1-nitrobutane
PubChem CID158906648
Molecular FormulaC22H48N4O11
Molecular Weight544.64 g/mol
Exact Mass544.33
IUPAC Name3-aminohexan-2-ol;3-amino-2-hydroxyhexanoic acid;2-hydroxy-3-nitrohexanoic acid;1-nitrobutane
SMILESCCCC(C(O)C(=O)O)[N+](=O)[O-].CCCC(N)C(C)O.CCCC(N)C(O)C(=O)O.CCCC[N+](=O)[O-]
InChIInChI=1S/C6H11NO5.C6H13NO3.C6H15NO.C4H9NO2/c1-2-3-4(7(11)12)5(8)6(9)10;1-2-3-4(7)5(8)6(9)10;1-3-4-6(7)5(2)8;1-2-3-4-5(6)7/h4-5,8H,2-3H2,1H3,(H,9,10);4-5,8H,2-3,7H2,1H3,(H,9,10);5-6,8H,3-4,7H2,1-2H3;2-4H2,1H3
InChIKeyJGCZSBSKVHXKDO-UHFFFAOYSA-N
XLogP0.99
TPSA273.61 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500544.64
LogP ≤ 50.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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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Launch Full Analysis

Related Compounds

(2S,3S)-3-amino-2-hydroxyhexanoic acid
CID 11205843
(2R,3R)-3-amino-2-hydroxyoctanoic acid
CID 10749769
(2S,3R)-3-amino-2-hydroxynonanoic acid
CID 87495768
2-methyl-5-nitropentanoic acid
CID 150498188
3-nitroheptan-4-amine
CID 131861005
3-aminooctan-2-ol
CID 14271184
5-nitrooctan-4-ol
CID 22274844
3-aminoicosan-2-ol
CID 19964089
(4S)-4-amino-3-hydroxyheptan-2-one
CID 58331979
2-(1-hydroxyethyl)nonanoic acid
CID 87790479
2-(1-aminobutyl)-3-methylbutanedioic acid
CID 88698723
2-hydroxy-3-nitrobutanoic acid
CID 55299089

Frequently Asked Questions

What is the IUPAC name of 3-aminohexan-2-ol;3-amino-2-hydroxyhexanoic acid;2-hydroxy-3-nitrohexanoic acid;1-nitrobutane?
The IUPAC name of 3-aminohexan-2-ol;3-amino-2-hydroxyhexanoic acid;2-hydroxy-3-nitrohexanoic acid;1-nitrobutane (CID 158906648) is 3-aminohexan-2-ol;3-amino-2-hydroxyhexanoic acid;2-hydroxy-3-nitrohexanoic acid;1-nitrobutane.
What is the SMILES notation for 3-aminohexan-2-ol;3-amino-2-hydroxyhexanoic acid;2-hydroxy-3-nitrohexanoic acid;1-nitrobutane?
The canonical SMILES for 3-aminohexan-2-ol;3-amino-2-hydroxyhexanoic acid;2-hydroxy-3-nitrohexanoic acid;1-nitrobutane is CCCC(C(O)C(=O)O)[N+](=O)[O-].CCCC(N)C(C)O.CCCC(N)C(O)C(=O)O.CCCC[N+](=O)[O-].
What is the InChIKey of 3-aminohexan-2-ol;3-amino-2-hydroxyhexanoic acid;2-hydroxy-3-nitrohexanoic acid;1-nitrobutane?
The InChIKey is JGCZSBSKVHXKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO5.C6H13NO3.C6H15NO.C4H9NO2/c1-2-3-4(7(11)12)5(8)6(9)10;1-2-3-4(7)5(8)6(9)10;1-3-4-6(7)5(2)8;1-2-3-4-5(6)7/h4-5,8H,2-3H2,1H3,(H,9,10);4-5,8H,2-3,7H2,1H3,(H,9,10);5-6,8H,3-4,7H2,1-2H3;2-4H2,1H3.
What are the key properties of 3-aminohexan-2-ol;3-amino-2-hydroxyhexanoic acid;2-hydroxy-3-nitrohexanoic acid;1-nitrobutane?
3-aminohexan-2-ol;3-amino-2-hydroxyhexanoic acid;2-hydroxy-3-nitrohexanoic acid;1-nitrobutane has a molecular weight of 544.64 g/mol, XLogP of 0.99, 15 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminohexan-2-ol;3-amino-2-hydroxyhexanoic acid;2-hydroxy-3-nitrohexanoic acid;1-nitrobutane is sourced from PubChem (CID 158906648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).