2-nitro-4-(4-oxobut-1-enyl)benzaldehyde

C11H9NO4 — CID 170482531

IUPAC2-nitro-4-(4-oxobut-1-enyl)benzaldehyde
SMILESO=CCC=Cc1ccc(C=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9NO4/c13-6-2-1-3-9-4-5-10(8-14)11(7-9)12(15)16/h1,3-8H,2H2
InChIKeyNJKADQHHYLKYMV-UHFFFAOYSA-N
MW219.20 g/mol
LogP2.01
Rot. Bonds5

About 2-nitro-4-(4-oxobut-1-enyl)benzaldehyde

2-nitro-4-(4-oxobut-1-enyl)benzaldehyde (PubChem CID 170482531) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is 2-nitro-4-(4-oxobut-1-enyl)benzaldehyde.

Molecular Properties

Compound Name2-nitro-4-(4-oxobut-1-enyl)benzaldehyde
PubChem CID170482531
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name2-nitro-4-(4-oxobut-1-enyl)benzaldehyde
SMILESO=CCC=Cc1ccc(C=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9NO4/c13-6-2-1-3-9-4-5-10(8-14)11(7-9)12(15)16/h1,3-8H,2H2
InChIKeyNJKADQHHYLKYMV-UHFFFAOYSA-N
XLogP2.01
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

4-[4-(methylamino)but-1-enyl]-2-nitrobenzaldehyde
CID 170496424
4-(3-hydroxy-4-nitrophenyl)but-3-enal
CID 170482322
N-[4-(4-formyl-3-nitrophenyl)but-3-enyl]acetamide
CID 170489361
4-[(E)-2-cyclopropylethenyl]-2-nitrobenzaldehyde
CID 90371536
5-(3-chloroprop-1-enyl)-2-nitrobenzaldehyde
CID 169477966
2-hydroxy-4-(4-oxobut-1-enyl)benzaldehyde
CID 170481714
methyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate
CID 169479494
3-nitro-4-(4-oxobut-1-enyl)benzonitrile
CID 170482454
2-hydroxy-5-(4-oxobut-1-enyl)benzaldehyde
CID 170481700
4-(4-azidobut-1-enyl)-3-nitrobenzaldehyde
CID 170485947
5-(4-azidobut-1-enyl)-2-nitrobenzaldehyde
CID 170485944
3-(4-chloro-3-nitrophenyl)prop-2-en-1-ol
CID 79334896

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-(4-oxobut-1-enyl)benzaldehyde?
The IUPAC name of 2-nitro-4-(4-oxobut-1-enyl)benzaldehyde (CID 170482531) is 2-nitro-4-(4-oxobut-1-enyl)benzaldehyde.
What is the SMILES notation for 2-nitro-4-(4-oxobut-1-enyl)benzaldehyde?
The canonical SMILES for 2-nitro-4-(4-oxobut-1-enyl)benzaldehyde is O=CCC=Cc1ccc(C=O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-nitro-4-(4-oxobut-1-enyl)benzaldehyde?
The InChIKey is NJKADQHHYLKYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c13-6-2-1-3-9-4-5-10(8-14)11(7-9)12(15)16/h1,3-8H,2H2.
What are the key properties of 2-nitro-4-(4-oxobut-1-enyl)benzaldehyde?
2-nitro-4-(4-oxobut-1-enyl)benzaldehyde has a molecular weight of 219.20 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-(4-oxobut-1-enyl)benzaldehyde is sourced from PubChem (CID 170482531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).