1-nitro-3-octoxybenzene

C14H21NO3 — CID 3442932

IUPAC1-nitro-3-octoxybenzene
SMILESCCCCCCCCOc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H21NO3/c1-2-3-4-5-6-7-11-18-14-10-8-9-13(12-14)15(16)17/h8-10,12H,2-7,11H2,1H3
InChIKeyAAYBKFZYBYISDW-UHFFFAOYSA-N
MW251.33 g/mol
LogP4.33
Rot. Bonds9

About 1-nitro-3-octoxybenzene

1-nitro-3-octoxybenzene (PubChem CID 3442932) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-nitro-3-octoxybenzene.

Molecular Properties

Compound Name1-nitro-3-octoxybenzene
PubChem CID3442932
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name1-nitro-3-octoxybenzene
SMILESCCCCCCCCOc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H21NO3/c1-2-3-4-5-6-7-11-18-14-10-8-9-13(12-14)15(16)17/h8-10,12H,2-7,11H2,1H3
InChIKeyAAYBKFZYBYISDW-UHFFFAOYSA-N
XLogP4.33
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
3-[3-(3-nitrophenoxy)propoxy]-5-octadecoxybenzoic acid
CID 19091760
(3-nitrophenyl) 4-hexoxybenzoate
CID 23011425
3-(3-nitrophenoxy)-N,N-dipropylpropan-1-amine
CID 22012920
diethyl-(3-nitrophenoxy)-undecoxysilane
CID 91743973
5-O-(3-nitrophenyl) 1-O-tridecyl pentanedioate
CID 91707215
1-nitro-4-octadecoxybenzene
CID 4258205
1,3-dihexadecoxybenzene
CID 12686834
(2R,3R)-2-[(3-nitrophenoxy)methyl]-3-octylthiirane
CID 10381548
1-(2-ethylsulfanylethoxy)-3-nitrobenzene
CID 60542074
3-[4-(3-nitrophenoxy)butoxy]benzonitrile
CID 125468946
1-nitro-3-pent-4-enoxybenzene
CID 11183362

Frequently Asked Questions

What is the IUPAC name of 1-nitro-3-octoxybenzene?
The IUPAC name of 1-nitro-3-octoxybenzene (CID 3442932) is 1-nitro-3-octoxybenzene.
What is the SMILES notation for 1-nitro-3-octoxybenzene?
The canonical SMILES for 1-nitro-3-octoxybenzene is CCCCCCCCOc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-nitro-3-octoxybenzene?
The InChIKey is AAYBKFZYBYISDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-2-3-4-5-6-7-11-18-14-10-8-9-13(12-14)15(16)17/h8-10,12H,2-7,11H2,1H3.
What are the key properties of 1-nitro-3-octoxybenzene?
1-nitro-3-octoxybenzene has a molecular weight of 251.33 g/mol, XLogP of 4.33, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-3-octoxybenzene is sourced from PubChem (CID 3442932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).