3-nitro-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzaldehyde

C15H17NO5 — CID 79901928

IUPAC3-nitro-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzaldehyde
SMILESO=Cc1ccc(OC2CCOC3(CCC3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17NO5/c17-10-11-2-3-14(13(8-11)16(18)19)21-12-4-7-20-15(9-12)5-1-6-15/h2-3,8,10,12H,1,4-7,9H2
InChIKeyAWRXFWYIAYUMSF-UHFFFAOYSA-N
MW291.30 g/mol
LogP2.89
Rot. Bonds4

About 3-nitro-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzaldehyde

3-nitro-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzaldehyde (PubChem CID 79901928) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 3-nitro-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzaldehyde.

Molecular Properties

Compound Name3-nitro-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzaldehyde
PubChem CID79901928
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name3-nitro-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzaldehyde
SMILESO=Cc1ccc(OC2CCOC3(CCC3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17NO5/c17-10-11-2-3-14(13(8-11)16(18)19)21-12-4-7-20-15(9-12)5-1-6-15/h2-3,8,10,12H,1,4-7,9H2
InChIKeyAWRXFWYIAYUMSF-UHFFFAOYSA-N
XLogP2.89
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 52.89
H-Bond Donors ≤ 50
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-nitro-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzaldehyde?
The IUPAC name of 3-nitro-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzaldehyde (CID 79901928) is 3-nitro-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzaldehyde.
What is the SMILES notation for 3-nitro-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzaldehyde?
The canonical SMILES for 3-nitro-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzaldehyde is O=Cc1ccc(OC2CCOC3(CCC3)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzaldehyde?
The InChIKey is AWRXFWYIAYUMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c17-10-11-2-3-14(13(8-11)16(18)19)21-12-4-7-20-15(9-12)5-1-6-15/h2-3,8,10,12H,1,4-7,9H2.
What are the key properties of 3-nitro-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzaldehyde?
3-nitro-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzaldehyde has a molecular weight of 291.30 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzaldehyde is sourced from PubChem (CID 79901928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).