2-methyl-3-nitrosoprop-2-enal

C4H5NO2 — CID 57190877

IUPAC2-methyl-3-nitrosoprop-2-enal
SMILESCC(C=O)=CN=O
InChIInChI=1S/C4H5NO2/c1-4(3-6)2-5-7/h2-3H,1H3
InChIKeyKCNPYSVDWRWKJR-UHFFFAOYSA-N
MW99.09 g/mol
LogP0.86
Rot. Bonds2

About 2-methyl-3-nitrosoprop-2-enal

2-methyl-3-nitrosoprop-2-enal (PubChem CID 57190877) has the molecular formula C4H5NO2 and a molecular weight of 99.09 g/mol. Its IUPAC name is 2-methyl-3-nitrosoprop-2-enal.

Molecular Properties

Compound Name2-methyl-3-nitrosoprop-2-enal
PubChem CID57190877
Molecular FormulaC4H5NO2
Molecular Weight99.09 g/mol
Exact Mass99.03
IUPAC Name2-methyl-3-nitrosoprop-2-enal
SMILESCC(C=O)=CN=O
InChIInChI=1S/C4H5NO2/c1-4(3-6)2-5-7/h2-3H,1H3
InChIKeyKCNPYSVDWRWKJR-UHFFFAOYSA-N
XLogP0.86
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.09
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitrosoprop-2-enal?
The IUPAC name of 2-methyl-3-nitrosoprop-2-enal (CID 57190877) is 2-methyl-3-nitrosoprop-2-enal.
What is the SMILES notation for 2-methyl-3-nitrosoprop-2-enal?
The canonical SMILES for 2-methyl-3-nitrosoprop-2-enal is CC(C=O)=CN=O.
What is the InChIKey of 2-methyl-3-nitrosoprop-2-enal?
The InChIKey is KCNPYSVDWRWKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO2/c1-4(3-6)2-5-7/h2-3H,1H3.
What are the key properties of 2-methyl-3-nitrosoprop-2-enal?
2-methyl-3-nitrosoprop-2-enal has a molecular weight of 99.09 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitrosoprop-2-enal is sourced from PubChem (CID 57190877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).