1-methoxy-5-(methoxymethyl)-2-(4-methylpentoxy)-4-nitrobenzene

C15H23NO5 — CID 156841575

IUPAC1-methoxy-5-(methoxymethyl)-2-(4-methylpentoxy)-4-nitrobenzene
SMILESCOCc1cc(OC)c(OCCCC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23NO5/c1-11(2)6-5-7-21-15-9-13(16(17)18)12(10-19-3)8-14(15)20-4/h8-9,11H,5-7,10H2,1-4H3
InChIKeyQLLMLYSLALMBCU-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.56
Rot. Bonds9

About 1-methoxy-5-(methoxymethyl)-2-(4-methylpentoxy)-4-nitrobenzene

1-methoxy-5-(methoxymethyl)-2-(4-methylpentoxy)-4-nitrobenzene (PubChem CID 156841575) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is 1-methoxy-5-(methoxymethyl)-2-(4-methylpentoxy)-4-nitrobenzene.

Molecular Properties

Compound Name1-methoxy-5-(methoxymethyl)-2-(4-methylpentoxy)-4-nitrobenzene
PubChem CID156841575
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Name1-methoxy-5-(methoxymethyl)-2-(4-methylpentoxy)-4-nitrobenzene
SMILESCOCc1cc(OC)c(OCCCC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23NO5/c1-11(2)6-5-7-21-15-9-13(16(17)18)12(10-19-3)8-14(15)20-4/h8-9,11H,5-7,10H2,1-4H3
InChIKeyQLLMLYSLALMBCU-UHFFFAOYSA-N
XLogP3.56
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.56
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-(bromomethyl)-5-methoxy-4-(2-methylpropoxy)-2-nitrobenzene
CID 43311784
4-(4-methoxy-2-nitro-5-propoxyphenyl)butan-2-amine
CID 112720436
[5-methoxy-2-nitro-4-(2-nitroethoxy)phenyl]methanol
CID 139644749
4-[(5-methoxy-2-nitro-4-propoxyphenyl)methoxy]butane-1-thiol
CID 89253882
(5-methoxy-2-nitro-4-pentoxyphenyl)methanamine
CID 43311550
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
4-(3-chloropropoxy)-5-methoxy-N-methyl-2-nitroaniline
CID 142317770
3-methoxy-2-(4-methylpentoxy)-5-nitropyridine
CID 58153349
1-(3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene
CID 163715158
4-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]butanoic acid
CID 91418392
sodium (4,5-dimethoxy-2-nitrophenyl)methoxymethanone
CID 155726894
1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentan-2-ol
CID 83008622

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-5-(methoxymethyl)-2-(4-methylpentoxy)-4-nitrobenzene?
The IUPAC name of 1-methoxy-5-(methoxymethyl)-2-(4-methylpentoxy)-4-nitrobenzene (CID 156841575) is 1-methoxy-5-(methoxymethyl)-2-(4-methylpentoxy)-4-nitrobenzene.
What is the SMILES notation for 1-methoxy-5-(methoxymethyl)-2-(4-methylpentoxy)-4-nitrobenzene?
The canonical SMILES for 1-methoxy-5-(methoxymethyl)-2-(4-methylpentoxy)-4-nitrobenzene is COCc1cc(OC)c(OCCCC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 1-methoxy-5-(methoxymethyl)-2-(4-methylpentoxy)-4-nitrobenzene?
The InChIKey is QLLMLYSLALMBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5/c1-11(2)6-5-7-21-15-9-13(16(17)18)12(10-19-3)8-14(15)20-4/h8-9,11H,5-7,10H2,1-4H3.
What are the key properties of 1-methoxy-5-(methoxymethyl)-2-(4-methylpentoxy)-4-nitrobenzene?
1-methoxy-5-(methoxymethyl)-2-(4-methylpentoxy)-4-nitrobenzene has a molecular weight of 297.35 g/mol, XLogP of 3.56, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-5-(methoxymethyl)-2-(4-methylpentoxy)-4-nitrobenzene is sourced from PubChem (CID 156841575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).