7-chloro-3-methyl-1,2-benzoxazole-6-carbaldehyde

C9H6ClNO2 — CID 117110078

IUPAC7-chloro-3-methyl-1,2-benzoxazole-6-carbaldehyde
SMILESCc1noc2c(Cl)c(C=O)ccc12
InChIInChI=1S/C9H6ClNO2/c1-5-7-3-2-6(4-12)8(10)9(7)13-11-5/h2-4H,1H3
InChIKeyNLYAVCGUYRVAFF-UHFFFAOYSA-N
MW195.61 g/mol
LogP2.60
Rot. Bonds1

About 7-chloro-3-methyl-1,2-benzoxazole-6-carbaldehyde

7-chloro-3-methyl-1,2-benzoxazole-6-carbaldehyde (PubChem CID 117110078) has the molecular formula C9H6ClNO2 and a molecular weight of 195.61 g/mol. Its IUPAC name is 7-chloro-3-methyl-1,2-benzoxazole-6-carbaldehyde.

Molecular Properties

Compound Name7-chloro-3-methyl-1,2-benzoxazole-6-carbaldehyde
PubChem CID117110078
Molecular FormulaC9H6ClNO2
Molecular Weight195.61 g/mol
Exact Mass195.01
IUPAC Name7-chloro-3-methyl-1,2-benzoxazole-6-carbaldehyde
SMILESCc1noc2c(Cl)c(C=O)ccc12
InChIInChI=1S/C9H6ClNO2/c1-5-7-3-2-6(4-12)8(10)9(7)13-11-5/h2-4H,1H3
InChIKeyNLYAVCGUYRVAFF-UHFFFAOYSA-N
XLogP2.60
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.61
LogP ≤ 52.60
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 7-chloro-3-methyl-1,2-benzoxazole-6-carbaldehyde?
The IUPAC name of 7-chloro-3-methyl-1,2-benzoxazole-6-carbaldehyde (CID 117110078) is 7-chloro-3-methyl-1,2-benzoxazole-6-carbaldehyde.
What is the SMILES notation for 7-chloro-3-methyl-1,2-benzoxazole-6-carbaldehyde?
The canonical SMILES for 7-chloro-3-methyl-1,2-benzoxazole-6-carbaldehyde is Cc1noc2c(Cl)c(C=O)ccc12.
What is the InChIKey of 7-chloro-3-methyl-1,2-benzoxazole-6-carbaldehyde?
The InChIKey is NLYAVCGUYRVAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO2/c1-5-7-3-2-6(4-12)8(10)9(7)13-11-5/h2-4H,1H3.
What are the key properties of 7-chloro-3-methyl-1,2-benzoxazole-6-carbaldehyde?
7-chloro-3-methyl-1,2-benzoxazole-6-carbaldehyde has a molecular weight of 195.61 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-methyl-1,2-benzoxazole-6-carbaldehyde is sourced from PubChem (CID 117110078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).