2-nitroso-5-[(E)-pent-3-en-2-yl]benzaldehyde

C12H13NO2 — CID 177409217

IUPAC2-nitroso-5-[(E)-pent-3-en-2-yl]benzaldehyde
SMILESC/C=C/C(C)c1ccc(N=O)c(C=O)c1
InChIInChI=1S/C12H13NO2/c1-3-4-9(2)10-5-6-12(13-15)11(7-10)8-14/h3-9H,1-2H3/b4-3+
InChIKeyUJTJXFHHPLTGFT-ONEGZZNKSA-N
MW203.24 g/mol
LogP3.58
Rot. Bonds4

About 2-nitroso-5-[(E)-pent-3-en-2-yl]benzaldehyde

2-nitroso-5-[(E)-pent-3-en-2-yl]benzaldehyde (PubChem CID 177409217) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-nitroso-5-[(E)-pent-3-en-2-yl]benzaldehyde.

Molecular Properties

Compound Name2-nitroso-5-[(E)-pent-3-en-2-yl]benzaldehyde
PubChem CID177409217
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name2-nitroso-5-[(E)-pent-3-en-2-yl]benzaldehyde
SMILESC/C=C/C(C)c1ccc(N=O)c(C=O)c1
InChIInChI=1S/C12H13NO2/c1-3-4-9(2)10-5-6-12(13-15)11(7-10)8-14/h3-9H,1-2H3/b4-3+
InChIKeyUJTJXFHHPLTGFT-ONEGZZNKSA-N
XLogP3.58
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-nitroso-5-[(E)-pent-3-en-2-yl]benzaldehyde?
The IUPAC name of 2-nitroso-5-[(E)-pent-3-en-2-yl]benzaldehyde (CID 177409217) is 2-nitroso-5-[(E)-pent-3-en-2-yl]benzaldehyde.
What is the SMILES notation for 2-nitroso-5-[(E)-pent-3-en-2-yl]benzaldehyde?
The canonical SMILES for 2-nitroso-5-[(E)-pent-3-en-2-yl]benzaldehyde is C/C=C/C(C)c1ccc(N=O)c(C=O)c1.
What is the InChIKey of 2-nitroso-5-[(E)-pent-3-en-2-yl]benzaldehyde?
The InChIKey is UJTJXFHHPLTGFT-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H13NO2/c1-3-4-9(2)10-5-6-12(13-15)11(7-10)8-14/h3-9H,1-2H3/b4-3+.
What are the key properties of 2-nitroso-5-[(E)-pent-3-en-2-yl]benzaldehyde?
2-nitroso-5-[(E)-pent-3-en-2-yl]benzaldehyde has a molecular weight of 203.24 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitroso-5-[(E)-pent-3-en-2-yl]benzaldehyde is sourced from PubChem (CID 177409217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).