1-methoxy-4-(2-nitrobutyl)benzene

C11H15NO3 — CID 121217488

IUPAC1-methoxy-4-(2-nitrobutyl)benzene
SMILESCCC(Cc1ccc(OC)cc1)[N+](=O)[O-]
InChIInChI=1S/C11H15NO3/c1-3-10(12(13)14)8-9-4-6-11(15-2)7-5-9/h4-7,10H,3,8H2,1-2H3
InChIKeyXPUDCOHDPFGFCA-UHFFFAOYSA-N
MW209.25 g/mol
LogP2.29
Rot. Bonds5

About 1-methoxy-4-(2-nitrobutyl)benzene

1-methoxy-4-(2-nitrobutyl)benzene (PubChem CID 121217488) has the molecular formula C11H15NO3 and a molecular weight of 209.25 g/mol. Its IUPAC name is 1-methoxy-4-(2-nitrobutyl)benzene.

Molecular Properties

Compound Name1-methoxy-4-(2-nitrobutyl)benzene
PubChem CID121217488
Molecular FormulaC11H15NO3
Molecular Weight209.25 g/mol
Exact Mass209.11
IUPAC Name1-methoxy-4-(2-nitrobutyl)benzene
SMILESCCC(Cc1ccc(OC)cc1)[N+](=O)[O-]
InChIInChI=1S/C11H15NO3/c1-3-10(12(13)14)8-9-4-6-11(15-2)7-5-9/h4-7,10H,3,8H2,1-2H3
InChIKeyXPUDCOHDPFGFCA-UHFFFAOYSA-N
XLogP2.29
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-(2-nitrobutyl)benzene
CID 101125729
1-[(2R)-4,4-bis(benzenesulfonyl)-2-nitrobutyl]-4-methoxybenzene
CID 101463215
3-(4-methoxyphenyl)-2-nitropropanethioic S-acid
CID 87676467
ethane;formaldehyde;1-methoxy-4-[(2S)-2-methylbutyl]benzene
CID 171097729
1-methoxy-4-(2-methyl-2-nitrobutyl)benzene
CID 22640818
(4-methoxyphenyl)methanol;nitric acid
CID 71402449
1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-nitrobenzene
CID 63017817
4-[(4-methoxyphenyl)methyl]hexan-3-one
CID 112507898
3-(3,5-dimethoxyphenyl)-2-nitropropan-1-ol
CID 154199294
1-[2-(4-methoxyphenyl)-1-nitroethyl]cycloheptene
CID 10401179
3-(4-methoxyphenyl)-2-(4-nitrophenyl)propanenitrile
CID 71721505
1-(2,4-dinitropentan-3-yl)-4-methoxybenzene
CID 14176835

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-(2-nitrobutyl)benzene?
The IUPAC name of 1-methoxy-4-(2-nitrobutyl)benzene (CID 121217488) is 1-methoxy-4-(2-nitrobutyl)benzene.
What is the SMILES notation for 1-methoxy-4-(2-nitrobutyl)benzene?
The canonical SMILES for 1-methoxy-4-(2-nitrobutyl)benzene is CCC(Cc1ccc(OC)cc1)[N+](=O)[O-].
What is the InChIKey of 1-methoxy-4-(2-nitrobutyl)benzene?
The InChIKey is XPUDCOHDPFGFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-3-10(12(13)14)8-9-4-6-11(15-2)7-5-9/h4-7,10H,3,8H2,1-2H3.
What are the key properties of 1-methoxy-4-(2-nitrobutyl)benzene?
1-methoxy-4-(2-nitrobutyl)benzene has a molecular weight of 209.25 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-(2-nitrobutyl)benzene is sourced from PubChem (CID 121217488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).