3-(4-aminobut-1-enyl)-2-hydroxy-5-nitrobenzaldehyde

C11H12N2O4 — CID 170487790

IUPAC3-(4-aminobut-1-enyl)-2-hydroxy-5-nitrobenzaldehyde
SMILESNCCC=Cc1cc([N+](=O)[O-])cc(C=O)c1O
InChIInChI=1S/C11H12N2O4/c12-4-2-1-3-8-5-10(13(16)17)6-9(7-14)11(8)15/h1,3,5-7,15H,2,4,12H2
InChIKeyKCGOCPSGKCCUQR-UHFFFAOYSA-N
MW236.23 g/mol
LogP1.47
Rot. Bonds5

About 3-(4-aminobut-1-enyl)-2-hydroxy-5-nitrobenzaldehyde

3-(4-aminobut-1-enyl)-2-hydroxy-5-nitrobenzaldehyde (PubChem CID 170487790) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 3-(4-aminobut-1-enyl)-2-hydroxy-5-nitrobenzaldehyde.

Molecular Properties

Compound Name3-(4-aminobut-1-enyl)-2-hydroxy-5-nitrobenzaldehyde
PubChem CID170487790
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name3-(4-aminobut-1-enyl)-2-hydroxy-5-nitrobenzaldehyde
SMILESNCCC=Cc1cc([N+](=O)[O-])cc(C=O)c1O
InChIInChI=1S/C11H12N2O4/c12-4-2-1-3-8-5-10(13(16)17)6-9(7-14)11(8)15/h1,3,5-7,15H,2,4,12H2
InChIKeyKCGOCPSGKCCUQR-UHFFFAOYSA-N
XLogP1.47
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobut-1-enyl)-2-hydroxy-5-nitrobenzaldehyde?
The IUPAC name of 3-(4-aminobut-1-enyl)-2-hydroxy-5-nitrobenzaldehyde (CID 170487790) is 3-(4-aminobut-1-enyl)-2-hydroxy-5-nitrobenzaldehyde.
What is the SMILES notation for 3-(4-aminobut-1-enyl)-2-hydroxy-5-nitrobenzaldehyde?
The canonical SMILES for 3-(4-aminobut-1-enyl)-2-hydroxy-5-nitrobenzaldehyde is NCCC=Cc1cc([N+](=O)[O-])cc(C=O)c1O.
What is the InChIKey of 3-(4-aminobut-1-enyl)-2-hydroxy-5-nitrobenzaldehyde?
The InChIKey is KCGOCPSGKCCUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c12-4-2-1-3-8-5-10(13(16)17)6-9(7-14)11(8)15/h1,3,5-7,15H,2,4,12H2.
What are the key properties of 3-(4-aminobut-1-enyl)-2-hydroxy-5-nitrobenzaldehyde?
3-(4-aminobut-1-enyl)-2-hydroxy-5-nitrobenzaldehyde has a molecular weight of 236.23 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobut-1-enyl)-2-hydroxy-5-nitrobenzaldehyde is sourced from PubChem (CID 170487790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).