(6-amino-3-methyl-1,2-benzoxazol-5-yl)-dideuteriomethanol

C9H10N2O2 — CID 118553098

IUPAC(6-amino-3-methyl-1,2-benzoxazol-5-yl)-dideuteriomethanol
SMILES[2H]C([2H])(O)c1cc2c(C)noc2cc1N
InChIInChI=1S/C9H10N2O2/c1-5-7-2-6(4-12)8(10)3-9(7)13-11-5/h2-3,12H,4,10H2,1H3/i4D2
InChIKeySETIDIZZSYEVGP-APZFVMQVSA-N
MW180.20 g/mol
LogP1.21
Rot. Bonds1

About (6-amino-3-methyl-1,2-benzoxazol-5-yl)-dideuteriomethanol

(6-amino-3-methyl-1,2-benzoxazol-5-yl)-dideuteriomethanol (PubChem CID 118553098) has the molecular formula C9H10N2O2 and a molecular weight of 180.20 g/mol. Its IUPAC name is (6-amino-3-methyl-1,2-benzoxazol-5-yl)-dideuteriomethanol.

Molecular Properties

Compound Name(6-amino-3-methyl-1,2-benzoxazol-5-yl)-dideuteriomethanol
PubChem CID118553098
Molecular FormulaC9H10N2O2
Molecular Weight180.20 g/mol
Exact Mass180.09
IUPAC Name(6-amino-3-methyl-1,2-benzoxazol-5-yl)-dideuteriomethanol
SMILES[2H]C([2H])(O)c1cc2c(C)noc2cc1N
InChIInChI=1S/C9H10N2O2/c1-5-7-2-6(4-12)8(10)3-9(7)13-11-5/h2-3,12H,4,10H2,1H3/i4D2
InChIKeySETIDIZZSYEVGP-APZFVMQVSA-N
XLogP1.21
TPSA72.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-amino-3-methyl-1,2-benzoxazol-5-yl)-dideuteriomethanol?
The IUPAC name of (6-amino-3-methyl-1,2-benzoxazol-5-yl)-dideuteriomethanol (CID 118553098) is (6-amino-3-methyl-1,2-benzoxazol-5-yl)-dideuteriomethanol.
What is the SMILES notation for (6-amino-3-methyl-1,2-benzoxazol-5-yl)-dideuteriomethanol?
The canonical SMILES for (6-amino-3-methyl-1,2-benzoxazol-5-yl)-dideuteriomethanol is [2H]C([2H])(O)c1cc2c(C)noc2cc1N.
What is the InChIKey of (6-amino-3-methyl-1,2-benzoxazol-5-yl)-dideuteriomethanol?
The InChIKey is SETIDIZZSYEVGP-APZFVMQVSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-5-7-2-6(4-12)8(10)3-9(7)13-11-5/h2-3,12H,4,10H2,1H3/i4D2.
What are the key properties of (6-amino-3-methyl-1,2-benzoxazol-5-yl)-dideuteriomethanol?
(6-amino-3-methyl-1,2-benzoxazol-5-yl)-dideuteriomethanol has a molecular weight of 180.20 g/mol, XLogP of 1.21, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-3-methyl-1,2-benzoxazol-5-yl)-dideuteriomethanol is sourced from PubChem (CID 118553098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).