4-(3-nitrophenyl)but-3-enal

C10H9NO3 — CID 170481936

IUPAC4-(3-nitrophenyl)but-3-enal
SMILESO=CCC=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H9NO3/c12-7-2-1-4-9-5-3-6-10(8-9)11(13)14/h1,3-8H,2H2
InChIKeyRGFAXQHAGPKPBQ-UHFFFAOYSA-N
MW191.19 g/mol
LogP2.20
Rot. Bonds4

About 4-(3-nitrophenyl)but-3-enal

4-(3-nitrophenyl)but-3-enal (PubChem CID 170481936) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is 4-(3-nitrophenyl)but-3-enal.

Molecular Properties

Compound Name4-(3-nitrophenyl)but-3-enal
PubChem CID170481936
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name4-(3-nitrophenyl)but-3-enal
SMILESO=CCC=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H9NO3/c12-7-2-1-4-9-5-3-6-10(8-9)11(13)14/h1,3-8H,2H2
InChIKeyRGFAXQHAGPKPBQ-UHFFFAOYSA-N
XLogP2.20
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-Nitrotoluene
CID 7422
3-Nitrobenzaldehyde
CID 7449
Nitro-p-xylene
CID 6974
4-Nitrocinnamaldehyde
CID 5354135
1,3-Dimethyl-5-nitrobenzene
CID 7426
2-Propen-1-ol, 3-(4-nitrophenyl)-
CID 5462894
5-(4-Nitrophenyl)-2,4-pentadienal
CID 6433340
1-Ethenyl-4-nitrobenzene
CID 7481
2-Nitrocinnamaldehyde
CID 5367122
(E)-4-(4-Nitrophenyl)but-3-en-2-one
CID 5374468
3-Nitrostyrene
CID 68514
3-((3-Nitrophenyl)methylene)-2,4-pentanedione
CID 95990

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrophenyl)but-3-enal?
The IUPAC name of 4-(3-nitrophenyl)but-3-enal (CID 170481936) is 4-(3-nitrophenyl)but-3-enal.
What is the SMILES notation for 4-(3-nitrophenyl)but-3-enal?
The canonical SMILES for 4-(3-nitrophenyl)but-3-enal is O=CCC=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-nitrophenyl)but-3-enal?
The InChIKey is RGFAXQHAGPKPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c12-7-2-1-4-9-5-3-6-10(8-9)11(13)14/h1,3-8H,2H2.
What are the key properties of 4-(3-nitrophenyl)but-3-enal?
4-(3-nitrophenyl)but-3-enal has a molecular weight of 191.19 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)but-3-enal is sourced from PubChem (CID 170481936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).