2-decoxy-5-nitrobenzaldehyde

C17H25NO4 — CID 25058968

IUPAC2-decoxy-5-nitrobenzaldehyde
SMILESCCCCCCCCCCOc1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C17H25NO4/c1-2-3-4-5-6-7-8-9-12-22-17-11-10-16(18(20)21)13-15(17)14-19/h10-11,13-14H,2-9,12H2,1H3
InChIKeySNIIYTMJHXOHHB-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.93
Rot. Bonds12

About 2-decoxy-5-nitrobenzaldehyde

2-decoxy-5-nitrobenzaldehyde (PubChem CID 25058968) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-decoxy-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-decoxy-5-nitrobenzaldehyde
PubChem CID25058968
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name2-decoxy-5-nitrobenzaldehyde
SMILESCCCCCCCCCCOc1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C17H25NO4/c1-2-3-4-5-6-7-8-9-12-22-17-11-10-16(18(20)21)13-15(17)14-19/h10-11,13-14H,2-9,12H2,1H3
InChIKeySNIIYTMJHXOHHB-UHFFFAOYSA-N
XLogP4.93
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.93
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

1-hexoxy-2-(2-hexoxy-5-nitrophenyl)-4-nitrobenzene
CID 86624358
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
5-nitro-2-tetradecoxyphenol
CID 19747178
2-(3-ethylsulfanylpropoxy)-5-nitrobenzaldehyde
CID 113242780
2-(2-bromoethoxy)-5-nitrobenzaldehyde
CID 14050433
2-(bromomethyl)-4-nitro-1-nonoxybenzene
CID 3536348
1-heptoxy-2-(methoxymethyl)-4-nitrobenzene
CID 125465341
4-(2-formyl-4-nitrophenoxy)butanenitrile
CID 43471249
5-nitro-2-(4,4,4-trifluorobutoxy)benzaldehyde
CID 115514030
5-nitro-2-(3-phenoxypropoxy)benzaldehyde
CID 60602345
N-[(5-nitro-2-pentoxyphenyl)methyl]ethanamine
CID 43472691
4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(4-formyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxybenzaldehyde
CID 101201557

Frequently Asked Questions

What is the IUPAC name of 2-decoxy-5-nitrobenzaldehyde?
The IUPAC name of 2-decoxy-5-nitrobenzaldehyde (CID 25058968) is 2-decoxy-5-nitrobenzaldehyde.
What is the SMILES notation for 2-decoxy-5-nitrobenzaldehyde?
The canonical SMILES for 2-decoxy-5-nitrobenzaldehyde is CCCCCCCCCCOc1ccc([N+](=O)[O-])cc1C=O.
What is the InChIKey of 2-decoxy-5-nitrobenzaldehyde?
The InChIKey is SNIIYTMJHXOHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-2-3-4-5-6-7-8-9-12-22-17-11-10-16(18(20)21)13-15(17)14-19/h10-11,13-14H,2-9,12H2,1H3.
What are the key properties of 2-decoxy-5-nitrobenzaldehyde?
2-decoxy-5-nitrobenzaldehyde has a molecular weight of 307.39 g/mol, XLogP of 4.93, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decoxy-5-nitrobenzaldehyde is sourced from PubChem (CID 25058968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).