1-(6-amino-2-methyl-3-nitrophenoxy)ethanol

C9H12N2O4 — CID 121417043

IUPAC1-(6-amino-2-methyl-3-nitrophenoxy)ethanol
SMILESCc1c([N+](=O)[O-])ccc(N)c1OC(C)O
InChIInChI=1S/C9H12N2O4/c1-5-8(11(13)14)4-3-7(10)9(5)15-6(2)12/h3-4,6,12H,10H2,1-2H3
InChIKeyKETRPLIPBIPJRW-UHFFFAOYSA-N
MW212.21 g/mol
LogP1.20
Rot. Bonds3

About 1-(6-amino-2-methyl-3-nitrophenoxy)ethanol

1-(6-amino-2-methyl-3-nitrophenoxy)ethanol (PubChem CID 121417043) has the molecular formula C9H12N2O4 and a molecular weight of 212.21 g/mol. Its IUPAC name is 1-(6-amino-2-methyl-3-nitrophenoxy)ethanol.

Molecular Properties

Compound Name1-(6-amino-2-methyl-3-nitrophenoxy)ethanol
PubChem CID121417043
Molecular FormulaC9H12N2O4
Molecular Weight212.21 g/mol
Exact Mass212.08
IUPAC Name1-(6-amino-2-methyl-3-nitrophenoxy)ethanol
SMILESCc1c([N+](=O)[O-])ccc(N)c1OC(C)O
InChIInChI=1S/C9H12N2O4/c1-5-8(11(13)14)4-3-7(10)9(5)15-6(2)12/h3-4,6,12H,10H2,1-2H3
InChIKeyKETRPLIPBIPJRW-UHFFFAOYSA-N
XLogP1.20
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-2-methyl-3-nitrophenoxy)ethanol?
The IUPAC name of 1-(6-amino-2-methyl-3-nitrophenoxy)ethanol (CID 121417043) is 1-(6-amino-2-methyl-3-nitrophenoxy)ethanol.
What is the SMILES notation for 1-(6-amino-2-methyl-3-nitrophenoxy)ethanol?
The canonical SMILES for 1-(6-amino-2-methyl-3-nitrophenoxy)ethanol is Cc1c([N+](=O)[O-])ccc(N)c1OC(C)O.
What is the InChIKey of 1-(6-amino-2-methyl-3-nitrophenoxy)ethanol?
The InChIKey is KETRPLIPBIPJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-5-8(11(13)14)4-3-7(10)9(5)15-6(2)12/h3-4,6,12H,10H2,1-2H3.
What are the key properties of 1-(6-amino-2-methyl-3-nitrophenoxy)ethanol?
1-(6-amino-2-methyl-3-nitrophenoxy)ethanol has a molecular weight of 212.21 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-2-methyl-3-nitrophenoxy)ethanol is sourced from PubChem (CID 121417043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).