4-(2-nitrophenyl)butanal

C10H11NO3 — CID 21284526

IUPAC4-(2-nitrophenyl)butanal
SMILESO=CCCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO3/c12-8-4-3-6-9-5-1-2-7-10(9)11(13)14/h1-2,5,7-8H,3-4,6H2
InChIKeyQHIZXQLHXQMRIH-UHFFFAOYSA-N
MW193.20 g/mol
LogP2.12
Rot. Bonds5

About 4-(2-nitrophenyl)butanal

4-(2-nitrophenyl)butanal (PubChem CID 21284526) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is 4-(2-nitrophenyl)butanal.

Molecular Properties

Compound Name4-(2-nitrophenyl)butanal
PubChem CID21284526
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name4-(2-nitrophenyl)butanal
SMILESO=CCCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO3/c12-8-4-3-6-9-5-1-2-7-10(9)11(13)14/h1-2,5,7-8H,3-4,6H2
InChIKeyQHIZXQLHXQMRIH-UHFFFAOYSA-N
XLogP2.12
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-(2-nitrophenyl)butanal?
The IUPAC name of 4-(2-nitrophenyl)butanal (CID 21284526) is 4-(2-nitrophenyl)butanal.
What is the SMILES notation for 4-(2-nitrophenyl)butanal?
The canonical SMILES for 4-(2-nitrophenyl)butanal is O=CCCCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-(2-nitrophenyl)butanal?
The InChIKey is QHIZXQLHXQMRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c12-8-4-3-6-9-5-1-2-7-10(9)11(13)14/h1-2,5,7-8H,3-4,6H2.
What are the key properties of 4-(2-nitrophenyl)butanal?
4-(2-nitrophenyl)butanal has a molecular weight of 193.20 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-nitrophenyl)butanal is sourced from PubChem (CID 21284526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).