7-methyl-2,3-dihydro-1,3-benzoxazole-2-carbaldehyde

C9H9NO2 — CID 174473064

IUPAC7-methyl-2,3-dihydro-1,3-benzoxazole-2-carbaldehyde
SMILESCc1cccc2c1OC(C=O)N2
InChIInChI=1S/C9H9NO2/c1-6-3-2-4-7-9(6)12-8(5-11)10-7/h2-5,8,10H,1H3
InChIKeyTUZXZKZZBKTDPM-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.32
Rot. Bonds1

About 7-methyl-2,3-dihydro-1,3-benzoxazole-2-carbaldehyde

7-methyl-2,3-dihydro-1,3-benzoxazole-2-carbaldehyde (PubChem CID 174473064) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 7-methyl-2,3-dihydro-1,3-benzoxazole-2-carbaldehyde.

Molecular Properties

Compound Name7-methyl-2,3-dihydro-1,3-benzoxazole-2-carbaldehyde
PubChem CID174473064
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name7-methyl-2,3-dihydro-1,3-benzoxazole-2-carbaldehyde
SMILESCc1cccc2c1OC(C=O)N2
InChIInChI=1S/C9H9NO2/c1-6-3-2-4-7-9(6)12-8(5-11)10-7/h2-5,8,10H,1H3
InChIKeyTUZXZKZZBKTDPM-UHFFFAOYSA-N
XLogP1.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2,3-dihydro-1,3-benzoxazole-2-carbaldehyde?
The IUPAC name of 7-methyl-2,3-dihydro-1,3-benzoxazole-2-carbaldehyde (CID 174473064) is 7-methyl-2,3-dihydro-1,3-benzoxazole-2-carbaldehyde.
What is the SMILES notation for 7-methyl-2,3-dihydro-1,3-benzoxazole-2-carbaldehyde?
The canonical SMILES for 7-methyl-2,3-dihydro-1,3-benzoxazole-2-carbaldehyde is Cc1cccc2c1OC(C=O)N2.
What is the InChIKey of 7-methyl-2,3-dihydro-1,3-benzoxazole-2-carbaldehyde?
The InChIKey is TUZXZKZZBKTDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-6-3-2-4-7-9(6)12-8(5-11)10-7/h2-5,8,10H,1H3.
What are the key properties of 7-methyl-2,3-dihydro-1,3-benzoxazole-2-carbaldehyde?
7-methyl-2,3-dihydro-1,3-benzoxazole-2-carbaldehyde has a molecular weight of 163.18 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2,3-dihydro-1,3-benzoxazole-2-carbaldehyde is sourced from PubChem (CID 174473064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).