1-dodecoxy-2,4-dinitrobenzene

C18H28N2O5 — CID 101149819

IUPAC1-dodecoxy-2,4-dinitrobenzene
SMILESCCCCCCCCCCCCOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C18H28N2O5/c1-2-3-4-5-6-7-8-9-10-11-14-25-18-13-12-16(19(21)22)15-17(18)20(23)24/h12-13,15H,2-11,14H2,1H3
InChIKeyCAWLPNJXMDBSKO-UHFFFAOYSA-N
MW352.43 g/mol
LogP5.80
Rot. Bonds14

About 1-dodecoxy-2,4-dinitrobenzene

1-dodecoxy-2,4-dinitrobenzene (PubChem CID 101149819) has the molecular formula C18H28N2O5 and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-dodecoxy-2,4-dinitrobenzene.

Molecular Properties

Compound Name1-dodecoxy-2,4-dinitrobenzene
PubChem CID101149819
Molecular FormulaC18H28N2O5
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Name1-dodecoxy-2,4-dinitrobenzene
SMILESCCCCCCCCCCCCOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C18H28N2O5/c1-2-3-4-5-6-7-8-9-10-11-14-25-18-13-12-16(19(21)22)15-17(18)20(23)24/h12-13,15H,2-11,14H2,1H3
InChIKeyCAWLPNJXMDBSKO-UHFFFAOYSA-N
XLogP5.80
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.43
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
4-methyl-2-nitro-1-octoxybenzene
CID 11708750
2-decoxy-5-nitrobenzaldehyde
CID 25058968
5-nitro-2-tetradecoxyphenol
CID 19747178
1-(4-bromobutoxy)-2,4-dinitrobenzene
CID 139648984
2-(bromomethyl)-4-nitro-1-nonoxybenzene
CID 3536348
1-heptoxy-2-(methoxymethyl)-4-nitrobenzene
CID 125465341
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
4-hexadecoxy-3-nitrobenzenesulfonic acid
CID 4137695
1-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxy]-2,4-dinitrobenzene
CID 57220439
4-(chloromethyl)-2-nitro-1-pentoxybenzene
CID 14143299
4-(3-nitro-4-tridecoxyphenyl)benzoic acid
CID 102475920

Frequently Asked Questions

What is the IUPAC name of 1-dodecoxy-2,4-dinitrobenzene?
The IUPAC name of 1-dodecoxy-2,4-dinitrobenzene (CID 101149819) is 1-dodecoxy-2,4-dinitrobenzene.
What is the SMILES notation for 1-dodecoxy-2,4-dinitrobenzene?
The canonical SMILES for 1-dodecoxy-2,4-dinitrobenzene is CCCCCCCCCCCCOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-dodecoxy-2,4-dinitrobenzene?
The InChIKey is CAWLPNJXMDBSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5/c1-2-3-4-5-6-7-8-9-10-11-14-25-18-13-12-16(19(21)22)15-17(18)20(23)24/h12-13,15H,2-11,14H2,1H3.
What are the key properties of 1-dodecoxy-2,4-dinitrobenzene?
1-dodecoxy-2,4-dinitrobenzene has a molecular weight of 352.43 g/mol, XLogP of 5.80, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecoxy-2,4-dinitrobenzene is sourced from PubChem (CID 101149819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).