4-chloro-2-propan-2-yl-1,3-benzoxazole-5-carbaldehyde

C11H10ClNO2 — CID 82391907

IUPAC4-chloro-2-propan-2-yl-1,3-benzoxazole-5-carbaldehyde
SMILESCC(C)c1nc2c(Cl)c(C=O)ccc2o1
InChIInChI=1S/C11H10ClNO2/c1-6(2)11-13-10-8(15-11)4-3-7(5-14)9(10)12/h3-6H,1-2H3
InChIKeyZGOLYBZQWNILHN-UHFFFAOYSA-N
MW223.66 g/mol
LogP3.42
Rot. Bonds2

About 4-chloro-2-propan-2-yl-1,3-benzoxazole-5-carbaldehyde

4-chloro-2-propan-2-yl-1,3-benzoxazole-5-carbaldehyde (PubChem CID 82391907) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is 4-chloro-2-propan-2-yl-1,3-benzoxazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-propan-2-yl-1,3-benzoxazole-5-carbaldehyde
PubChem CID82391907
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Name4-chloro-2-propan-2-yl-1,3-benzoxazole-5-carbaldehyde
SMILESCC(C)c1nc2c(Cl)c(C=O)ccc2o1
InChIInChI=1S/C11H10ClNO2/c1-6(2)11-13-10-8(15-11)4-3-7(5-14)9(10)12/h3-6H,1-2H3
InChIKeyZGOLYBZQWNILHN-UHFFFAOYSA-N
XLogP3.42
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 53.42
H-Bond Donors ≤ 50
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 4-chloro-2-propan-2-yl-1,3-benzoxazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-propan-2-yl-1,3-benzoxazole-5-carbaldehyde (CID 82391907) is 4-chloro-2-propan-2-yl-1,3-benzoxazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-propan-2-yl-1,3-benzoxazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-propan-2-yl-1,3-benzoxazole-5-carbaldehyde is CC(C)c1nc2c(Cl)c(C=O)ccc2o1.
What is the InChIKey of 4-chloro-2-propan-2-yl-1,3-benzoxazole-5-carbaldehyde?
The InChIKey is ZGOLYBZQWNILHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c1-6(2)11-13-10-8(15-11)4-3-7(5-14)9(10)12/h3-6H,1-2H3.
What are the key properties of 4-chloro-2-propan-2-yl-1,3-benzoxazole-5-carbaldehyde?
4-chloro-2-propan-2-yl-1,3-benzoxazole-5-carbaldehyde has a molecular weight of 223.66 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-propan-2-yl-1,3-benzoxazole-5-carbaldehyde is sourced from PubChem (CID 82391907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).