1-(2-methylpropyl)-3-oxo-2,1-benzoxazole-4-carbaldehyde

C12H13NO3 — CID 105473783

IUPAC1-(2-methylpropyl)-3-oxo-2,1-benzoxazole-4-carbaldehyde
SMILESCC(C)Cn1oc(=O)c2c(C=O)cccc21
InChIInChI=1S/C12H13NO3/c1-8(2)6-13-10-5-3-4-9(7-14)11(10)12(15)16-13/h3-5,7-8H,6H2,1-2H3
InChIKeyCLKYHDVNUWQDDK-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.06
Rot. Bonds3

About 1-(2-methylpropyl)-3-oxo-2,1-benzoxazole-4-carbaldehyde

1-(2-methylpropyl)-3-oxo-2,1-benzoxazole-4-carbaldehyde (PubChem CID 105473783) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3-oxo-2,1-benzoxazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(2-methylpropyl)-3-oxo-2,1-benzoxazole-4-carbaldehyde
PubChem CID105473783
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name1-(2-methylpropyl)-3-oxo-2,1-benzoxazole-4-carbaldehyde
SMILESCC(C)Cn1oc(=O)c2c(C=O)cccc21
InChIInChI=1S/C12H13NO3/c1-8(2)6-13-10-5-3-4-9(7-14)11(10)12(15)16-13/h3-5,7-8H,6H2,1-2H3
InChIKeyCLKYHDVNUWQDDK-UHFFFAOYSA-N
XLogP2.06
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-3-oxo-2,1-benzoxazole-4-carbaldehyde?
The IUPAC name of 1-(2-methylpropyl)-3-oxo-2,1-benzoxazole-4-carbaldehyde (CID 105473783) is 1-(2-methylpropyl)-3-oxo-2,1-benzoxazole-4-carbaldehyde.
What is the SMILES notation for 1-(2-methylpropyl)-3-oxo-2,1-benzoxazole-4-carbaldehyde?
The canonical SMILES for 1-(2-methylpropyl)-3-oxo-2,1-benzoxazole-4-carbaldehyde is CC(C)Cn1oc(=O)c2c(C=O)cccc21.
What is the InChIKey of 1-(2-methylpropyl)-3-oxo-2,1-benzoxazole-4-carbaldehyde?
The InChIKey is CLKYHDVNUWQDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8(2)6-13-10-5-3-4-9(7-14)11(10)12(15)16-13/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 1-(2-methylpropyl)-3-oxo-2,1-benzoxazole-4-carbaldehyde?
1-(2-methylpropyl)-3-oxo-2,1-benzoxazole-4-carbaldehyde has a molecular weight of 219.24 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3-oxo-2,1-benzoxazole-4-carbaldehyde is sourced from PubChem (CID 105473783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).