(6-amino-3-methyl-1,2-benzoxazol-7-yl)-deuteriomethanone

C9H8N2O2 — CID 118553118

IUPAC(6-amino-3-methyl-1,2-benzoxazol-7-yl)-deuteriomethanone
SMILES[2H]C(=O)c1c(N)ccc2c(C)noc12
InChIInChI=1S/C9H8N2O2/c1-5-6-2-3-8(10)7(4-12)9(6)13-11-5/h2-4H,10H2,1H3/i4D
InChIKeyYSSGBGZNHXHNPF-QYKNYGDISA-N
MW177.18 g/mol
LogP1.53
Rot. Bonds1

About (6-amino-3-methyl-1,2-benzoxazol-7-yl)-deuteriomethanone

(6-amino-3-methyl-1,2-benzoxazol-7-yl)-deuteriomethanone (PubChem CID 118553118) has the molecular formula C9H8N2O2 and a molecular weight of 177.18 g/mol. Its IUPAC name is (6-amino-3-methyl-1,2-benzoxazol-7-yl)-deuteriomethanone.

Molecular Properties

Compound Name(6-amino-3-methyl-1,2-benzoxazol-7-yl)-deuteriomethanone
PubChem CID118553118
Molecular FormulaC9H8N2O2
Molecular Weight177.18 g/mol
Exact Mass177.06
IUPAC Name(6-amino-3-methyl-1,2-benzoxazol-7-yl)-deuteriomethanone
SMILES[2H]C(=O)c1c(N)ccc2c(C)noc12
InChIInChI=1S/C9H8N2O2/c1-5-6-2-3-8(10)7(4-12)9(6)13-11-5/h2-4H,10H2,1H3/i4D
InChIKeyYSSGBGZNHXHNPF-QYKNYGDISA-N
XLogP1.53
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.18
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-7-yl)-deuteriomethanone?
The IUPAC name of (6-amino-3-methyl-1,2-benzoxazol-7-yl)-deuteriomethanone (CID 118553118) is (6-amino-3-methyl-1,2-benzoxazol-7-yl)-deuteriomethanone.
What is the SMILES notation for (6-amino-3-methyl-1,2-benzoxazol-7-yl)-deuteriomethanone?
The canonical SMILES for (6-amino-3-methyl-1,2-benzoxazol-7-yl)-deuteriomethanone is [2H]C(=O)c1c(N)ccc2c(C)noc12.
What is the InChIKey of (6-amino-3-methyl-1,2-benzoxazol-7-yl)-deuteriomethanone?
The InChIKey is YSSGBGZNHXHNPF-QYKNYGDISA-N. The full InChI is InChI=1S/C9H8N2O2/c1-5-6-2-3-8(10)7(4-12)9(6)13-11-5/h2-4H,10H2,1H3/i4D.
What are the key properties of (6-amino-3-methyl-1,2-benzoxazol-7-yl)-deuteriomethanone?
(6-amino-3-methyl-1,2-benzoxazol-7-yl)-deuteriomethanone has a molecular weight of 177.18 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-3-methyl-1,2-benzoxazol-7-yl)-deuteriomethanone is sourced from PubChem (CID 118553118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).