6-[(1R)-1-amino-2-hydroxyethyl]-2,3-dimethyl-4-nitrophenol

C10H14N2O4 — CID 66515001

IUPAC6-[(1R)-1-amino-2-hydroxyethyl]-2,3-dimethyl-4-nitrophenol
SMILESCc1c([N+](=O)[O-])cc([C@@H](N)CO)c(O)c1C
InChIInChI=1S/C10H14N2O4/c1-5-6(2)10(14)7(8(11)4-13)3-9(5)12(15)16/h3,8,13-14H,4,11H2,1-2H3/t8-/m0/s1
InChIKeyMPZSJKAQAJOMCX-QMMMGPOBSA-N
MW226.23 g/mol
LogP0.91
Rot. Bonds3

About 6-[(1R)-1-amino-2-hydroxyethyl]-2,3-dimethyl-4-nitrophenol

6-[(1R)-1-amino-2-hydroxyethyl]-2,3-dimethyl-4-nitrophenol (PubChem CID 66515001) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 6-[(1R)-1-amino-2-hydroxyethyl]-2,3-dimethyl-4-nitrophenol.

Molecular Properties

Compound Name6-[(1R)-1-amino-2-hydroxyethyl]-2,3-dimethyl-4-nitrophenol
PubChem CID66515001
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name6-[(1R)-1-amino-2-hydroxyethyl]-2,3-dimethyl-4-nitrophenol
SMILESCc1c([N+](=O)[O-])cc([C@@H](N)CO)c(O)c1C
InChIInChI=1S/C10H14N2O4/c1-5-6(2)10(14)7(8(11)4-13)3-9(5)12(15)16/h3,8,13-14H,4,11H2,1-2H3/t8-/m0/s1
InChIKeyMPZSJKAQAJOMCX-QMMMGPOBSA-N
XLogP0.91
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[(1R)-1-amino-2-hydroxyethyl]-2,3-dibromo-4-nitrophenol
CID 66516242
2-[(1S)-1-amino-2-hydroxyethyl]-4-ethyl-6-nitrophenol
CID 66514974
2-[(1S)-1-amino-2-hydroxyethyl]-4-(hydroxymethyl)-6-nitrophenol
CID 66514961
6-[(1R)-1-amino-2-hydroxyethyl]-4-bromo-3-methyl-2-nitrophenol
CID 66515634
(2S)-2-amino-2-(5-methyl-2-nitrophenyl)ethanol
CID 130607743
6-(1-amino-2-hydroxyethyl)-4-chloro-2,3-dimethylphenol
CID 77129959
(2R)-2-amino-2-(5-amino-2-nitrophenyl)ethanol
CID 130648335
5-[(1R)-1-amino-2-hydroxyethyl]-3-nitrobenzene-1,2-diol
CID 131623789
6-[(1R)-1-amino-2-hydroxyethyl]-3,4-dichloro-2-nitrophenol
CID 66515856
2,3-dimethyl-4-nitro-6-prop-2-enylphenol
CID 10488526
(2S)-2-amino-2-(4-bromo-2-nitrophenyl)ethanol
CID 66515400
2-amino-2-(5-fluoro-2-nitrophenyl)ethanol
CID 77129849

Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-amino-2-hydroxyethyl]-2,3-dimethyl-4-nitrophenol?
The IUPAC name of 6-[(1R)-1-amino-2-hydroxyethyl]-2,3-dimethyl-4-nitrophenol (CID 66515001) is 6-[(1R)-1-amino-2-hydroxyethyl]-2,3-dimethyl-4-nitrophenol.
What is the SMILES notation for 6-[(1R)-1-amino-2-hydroxyethyl]-2,3-dimethyl-4-nitrophenol?
The canonical SMILES for 6-[(1R)-1-amino-2-hydroxyethyl]-2,3-dimethyl-4-nitrophenol is Cc1c([N+](=O)[O-])cc([C@@H](N)CO)c(O)c1C.
What is the InChIKey of 6-[(1R)-1-amino-2-hydroxyethyl]-2,3-dimethyl-4-nitrophenol?
The InChIKey is MPZSJKAQAJOMCX-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-5-6(2)10(14)7(8(11)4-13)3-9(5)12(15)16/h3,8,13-14H,4,11H2,1-2H3/t8-/m0/s1.
What are the key properties of 6-[(1R)-1-amino-2-hydroxyethyl]-2,3-dimethyl-4-nitrophenol?
6-[(1R)-1-amino-2-hydroxyethyl]-2,3-dimethyl-4-nitrophenol has a molecular weight of 226.23 g/mol, XLogP of 0.91, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-1-amino-2-hydroxyethyl]-2,3-dimethyl-4-nitrophenol is sourced from PubChem (CID 66515001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).