1-(3-methoxypropoxy)-3-methyl-2-nitrobenzene

C11H15NO4 — CID 75505868

IUPAC1-(3-methoxypropoxy)-3-methyl-2-nitrobenzene
SMILESCOCCCOc1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H15NO4/c1-9-5-3-6-10(11(9)12(13)14)16-8-4-7-15-2/h3,5-6H,4,7-8H2,1-2H3
InChIKeyIIEYIXVQCOGZLQ-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.32
Rot. Bonds6

About 1-(3-methoxypropoxy)-3-methyl-2-nitrobenzene

1-(3-methoxypropoxy)-3-methyl-2-nitrobenzene (PubChem CID 75505868) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 1-(3-methoxypropoxy)-3-methyl-2-nitrobenzene.

Molecular Properties

Compound Name1-(3-methoxypropoxy)-3-methyl-2-nitrobenzene
PubChem CID75505868
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name1-(3-methoxypropoxy)-3-methyl-2-nitrobenzene
SMILESCOCCCOc1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H15NO4/c1-9-5-3-6-10(11(9)12(13)14)16-8-4-7-15-2/h3,5-6H,4,7-8H2,1-2H3
InChIKeyIIEYIXVQCOGZLQ-UHFFFAOYSA-N
XLogP2.32
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.32
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-[2-(4-fluorophenoxy)ethoxy]-3-methyl-2-nitrobenzene
CID 112828309
2-[2-(3-methyl-2-nitrophenoxy)ethoxy]ethanol
CID 61075343
1-(2,2-dimethoxyethoxy)-3-methyl-2-nitrobenzene
CID 66222116
4-(3-methyl-2-nitrophenoxy)butanimidamide
CID 54915665
1-fluoro-3-(2-methoxyethoxy)-2-nitrobenzene
CID 53255561
1-methyl-2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 84590418
methyl 2-amino-4-(3-methyl-2-nitrophenoxy)butanoate
CID 55143183
2-(3-methyl-2-nitrophenoxy)acetic acid
CID 43437973
2-(3-methyl-2-nitrophenoxy)acetonitrile
CID 60772568
1-methyl-2-nitro-3-phenylmethoxybenzene
CID 3344187
1-methyl-2-nitro-3-prop-2-ynoxybenzene
CID 60772465
4-(3-methyl-2-nitrophenoxy)but-2-en-1-amine
CID 77110817

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropoxy)-3-methyl-2-nitrobenzene?
The IUPAC name of 1-(3-methoxypropoxy)-3-methyl-2-nitrobenzene (CID 75505868) is 1-(3-methoxypropoxy)-3-methyl-2-nitrobenzene.
What is the SMILES notation for 1-(3-methoxypropoxy)-3-methyl-2-nitrobenzene?
The canonical SMILES for 1-(3-methoxypropoxy)-3-methyl-2-nitrobenzene is COCCCOc1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-methoxypropoxy)-3-methyl-2-nitrobenzene?
The InChIKey is IIEYIXVQCOGZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-9-5-3-6-10(11(9)12(13)14)16-8-4-7-15-2/h3,5-6H,4,7-8H2,1-2H3.
What are the key properties of 1-(3-methoxypropoxy)-3-methyl-2-nitrobenzene?
1-(3-methoxypropoxy)-3-methyl-2-nitrobenzene has a molecular weight of 225.24 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropoxy)-3-methyl-2-nitrobenzene is sourced from PubChem (CID 75505868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).