3-hexoxy-4-nitrobenzaldehyde

C13H17NO4 — CID 62115715

IUPAC3-hexoxy-4-nitrobenzaldehyde
SMILESCCCCCCOc1cc(C=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17NO4/c1-2-3-4-5-8-18-13-9-11(10-15)6-7-12(13)14(16)17/h6-7,9-10H,2-5,8H2,1H3
InChIKeyVRAQBHGFYZRIBK-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.37
Rot. Bonds8

About 3-hexoxy-4-nitrobenzaldehyde

3-hexoxy-4-nitrobenzaldehyde (PubChem CID 62115715) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-hexoxy-4-nitrobenzaldehyde.

Molecular Properties

Compound Name3-hexoxy-4-nitrobenzaldehyde
PubChem CID62115715
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-hexoxy-4-nitrobenzaldehyde
SMILESCCCCCCOc1cc(C=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17NO4/c1-2-3-4-5-8-18-13-9-11(10-15)6-7-12(13)14(16)17/h6-7,9-10H,2-5,8H2,1H3
InChIKeyVRAQBHGFYZRIBK-UHFFFAOYSA-N
XLogP3.37
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

3-(3-hydroxypropoxy)-4-nitrobenzaldehyde
CID 62115712
3-[2-[2-(5-formyl-2-nitrophenoxy)ethoxy]ethoxy]-4-nitrobenzaldehyde
CID 102336547
3,4-di(tetradecoxy)benzaldehyde
CID 23127451
6-(5-formyl-2-nitrophenoxy)-2,2-dimethylhexanenitrile
CID 106710647
3-nitro-4-propoxybenzaldehyde
CID 28690176
3-ethoxy-4-hexoxy-5-nitrobenzaldehyde
CID 82057261
N-ethyl-3-(5-formyl-2-nitrophenoxy)propanamide
CID 62326492
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
3-[2-(2-hydroxyethoxy)ethoxy]-4-nitrobenzaldehyde
CID 62114322
(4-nitro-3-pentoxyphenyl)methanol
CID 62115918
methyl 4-nitro-3-octoxybenzoate
CID 18462171
3-(2-hydroxy-2-methylpropoxy)-4-nitrobenzaldehyde
CID 62116416

Frequently Asked Questions

What is the IUPAC name of 3-hexoxy-4-nitrobenzaldehyde?
The IUPAC name of 3-hexoxy-4-nitrobenzaldehyde (CID 62115715) is 3-hexoxy-4-nitrobenzaldehyde.
What is the SMILES notation for 3-hexoxy-4-nitrobenzaldehyde?
The canonical SMILES for 3-hexoxy-4-nitrobenzaldehyde is CCCCCCOc1cc(C=O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-hexoxy-4-nitrobenzaldehyde?
The InChIKey is VRAQBHGFYZRIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-2-3-4-5-8-18-13-9-11(10-15)6-7-12(13)14(16)17/h6-7,9-10H,2-5,8H2,1H3.
What are the key properties of 3-hexoxy-4-nitrobenzaldehyde?
3-hexoxy-4-nitrobenzaldehyde has a molecular weight of 251.28 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexoxy-4-nitrobenzaldehyde is sourced from PubChem (CID 62115715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).