3-methyl-3-(4-nitrosophenyl)butanal

C11H13NO2 — CID 87111931

IUPAC3-methyl-3-(4-nitrosophenyl)butanal
SMILESCC(C)(CC=O)c1ccc(N=O)cc1
InChIInChI=1S/C11H13NO2/c1-11(2,7-8-13)9-3-5-10(12-14)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyVJHIXCABJPEGDH-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.95
Rot. Bonds4

About 3-methyl-3-(4-nitrosophenyl)butanal

3-methyl-3-(4-nitrosophenyl)butanal (PubChem CID 87111931) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 3-methyl-3-(4-nitrosophenyl)butanal.

Molecular Properties

Compound Name3-methyl-3-(4-nitrosophenyl)butanal
PubChem CID87111931
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name3-methyl-3-(4-nitrosophenyl)butanal
SMILESCC(C)(CC=O)c1ccc(N=O)cc1
InChIInChI=1S/C11H13NO2/c1-11(2,7-8-13)9-3-5-10(12-14)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyVJHIXCABJPEGDH-UHFFFAOYSA-N
XLogP2.95
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.95
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-methyl-3-(4-nitrosophenyl)butanal?
The IUPAC name of 3-methyl-3-(4-nitrosophenyl)butanal (CID 87111931) is 3-methyl-3-(4-nitrosophenyl)butanal.
What is the SMILES notation for 3-methyl-3-(4-nitrosophenyl)butanal?
The canonical SMILES for 3-methyl-3-(4-nitrosophenyl)butanal is CC(C)(CC=O)c1ccc(N=O)cc1.
What is the InChIKey of 3-methyl-3-(4-nitrosophenyl)butanal?
The InChIKey is VJHIXCABJPEGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-11(2,7-8-13)9-3-5-10(12-14)6-4-9/h3-6,8H,7H2,1-2H3.
What are the key properties of 3-methyl-3-(4-nitrosophenyl)butanal?
3-methyl-3-(4-nitrosophenyl)butanal has a molecular weight of 191.23 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(4-nitrosophenyl)butanal is sourced from PubChem (CID 87111931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).