2-nitro-1,3-dioctoxybenzene

C22H37NO4 — CID 537243

IUPAC2-nitro-1,3-dioctoxybenzene
SMILESCCCCCCCCOc1cccc(OCCCCCCCC)c1[N+](=O)[O-]
InChIInChI=1S/C22H37NO4/c1-3-5-7-9-11-13-18-26-20-16-15-17-21(22(20)23(24)25)27-19-14-12-10-8-6-4-2/h15-17H,3-14,18-19H2,1-2H3
InChIKeyOFEWSXHPFIDSDF-UHFFFAOYSA-N
MW379.54 g/mol
LogP7.07
Rot. Bonds17

About 2-nitro-1,3-dioctoxybenzene

2-nitro-1,3-dioctoxybenzene (PubChem CID 537243) has the molecular formula C22H37NO4 and a molecular weight of 379.54 g/mol. Its IUPAC name is 2-nitro-1,3-dioctoxybenzene.

Molecular Properties

Compound Name2-nitro-1,3-dioctoxybenzene
PubChem CID537243
Molecular FormulaC22H37NO4
Molecular Weight379.54 g/mol
Exact Mass379.27
IUPAC Name2-nitro-1,3-dioctoxybenzene
SMILESCCCCCCCCOc1cccc(OCCCCCCCC)c1[N+](=O)[O-]
InChIInChI=1S/C22H37NO4/c1-3-5-7-9-11-13-18-26-20-16-15-17-21(22(20)23(24)25)27-19-14-12-10-8-6-4-2/h15-17H,3-14,18-19H2,1-2H3
InChIKeyOFEWSXHPFIDSDF-UHFFFAOYSA-N
XLogP7.07
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-fluoro-2-nitro-3-octoxybenzene
CID 63504973
3-hexoxy-N-methyl-2-nitroaniline
CID 80860852
N-ethyl-3-heptoxy-2-nitroaniline
CID 80861681
3-decoxy-2-nitropyridine
CID 152620226
(2-nitro-3-tetradecoxyphenyl) pyridin-1-ium-1-ylmethyl hydrogen phosphate
CID 70365394
3-nitro-4-pentoxypyridin-2-amine
CID 67636767
2-nitro-6-octadecoxybenzoic acid
CID 68844040
2-hexoxy-6-nitrobenzonitrile
CID 125468963
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
4-methyl-2-nitro-1-octoxybenzene
CID 11708750
7-hexoxy-2-nitro-1-benzofuran
CID 71444466
1,2,3-tridodecoxybenzene
CID 11308140

Frequently Asked Questions

What is the IUPAC name of 2-nitro-1,3-dioctoxybenzene?
The IUPAC name of 2-nitro-1,3-dioctoxybenzene (CID 537243) is 2-nitro-1,3-dioctoxybenzene.
What is the SMILES notation for 2-nitro-1,3-dioctoxybenzene?
The canonical SMILES for 2-nitro-1,3-dioctoxybenzene is CCCCCCCCOc1cccc(OCCCCCCCC)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-1,3-dioctoxybenzene?
The InChIKey is OFEWSXHPFIDSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO4/c1-3-5-7-9-11-13-18-26-20-16-15-17-21(22(20)23(24)25)27-19-14-12-10-8-6-4-2/h15-17H,3-14,18-19H2,1-2H3.
What are the key properties of 2-nitro-1,3-dioctoxybenzene?
2-nitro-1,3-dioctoxybenzene has a molecular weight of 379.54 g/mol, XLogP of 7.07, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1,3-dioctoxybenzene is sourced from PubChem (CID 537243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).