3,4-dimethyl-2-nitrosobenzaldehyde

C9H9NO2 — CID 54179855

IUPAC3,4-dimethyl-2-nitrosobenzaldehyde
SMILESCc1ccc(C=O)c(N=O)c1C
InChIInChI=1S/C9H9NO2/c1-6-3-4-8(5-11)9(10-12)7(6)2/h3-5H,1-2H3
InChIKeyPBAULYFTPLFZFE-UHFFFAOYSA-N
MW163.18 g/mol
LogP2.51
Rot. Bonds2

About 3,4-dimethyl-2-nitrosobenzaldehyde

3,4-dimethyl-2-nitrosobenzaldehyde (PubChem CID 54179855) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 3,4-dimethyl-2-nitrosobenzaldehyde.

Molecular Properties

Compound Name3,4-dimethyl-2-nitrosobenzaldehyde
PubChem CID54179855
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name3,4-dimethyl-2-nitrosobenzaldehyde
SMILESCc1ccc(C=O)c(N=O)c1C
InChIInChI=1S/C9H9NO2/c1-6-3-4-8(5-11)9(10-12)7(6)2/h3-5H,1-2H3
InChIKeyPBAULYFTPLFZFE-UHFFFAOYSA-N
XLogP2.51
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 52.51
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 3,4-dimethyl-2-nitrosobenzaldehyde?
The IUPAC name of 3,4-dimethyl-2-nitrosobenzaldehyde (CID 54179855) is 3,4-dimethyl-2-nitrosobenzaldehyde.
What is the SMILES notation for 3,4-dimethyl-2-nitrosobenzaldehyde?
The canonical SMILES for 3,4-dimethyl-2-nitrosobenzaldehyde is Cc1ccc(C=O)c(N=O)c1C.
What is the InChIKey of 3,4-dimethyl-2-nitrosobenzaldehyde?
The InChIKey is PBAULYFTPLFZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-6-3-4-8(5-11)9(10-12)7(6)2/h3-5H,1-2H3.
What are the key properties of 3,4-dimethyl-2-nitrosobenzaldehyde?
3,4-dimethyl-2-nitrosobenzaldehyde has a molecular weight of 163.18 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2-nitrosobenzaldehyde is sourced from PubChem (CID 54179855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).