4-(butoxymethyl)-2-methoxy-1-nitrobenzene

C12H17NO4 — CID 91724481

IUPAC4-(butoxymethyl)-2-methoxy-1-nitrobenzene
SMILESCCCCOCc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C12H17NO4/c1-3-4-7-17-9-10-5-6-11(13(14)15)12(8-10)16-2/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyUUCRVTPPSNMJNZ-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.92
Rot. Bonds7

About 4-(butoxymethyl)-2-methoxy-1-nitrobenzene

4-(butoxymethyl)-2-methoxy-1-nitrobenzene (PubChem CID 91724481) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-(butoxymethyl)-2-methoxy-1-nitrobenzene.

Molecular Properties

Compound Name4-(butoxymethyl)-2-methoxy-1-nitrobenzene
PubChem CID91724481
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name4-(butoxymethyl)-2-methoxy-1-nitrobenzene
SMILESCCCCOCc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C12H17NO4/c1-3-4-7-17-9-10-5-6-11(13(14)15)12(8-10)16-2/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyUUCRVTPPSNMJNZ-UHFFFAOYSA-N
XLogP2.92
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.92
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'}

Analyze 4-(butoxymethyl)-2-methoxy-1-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-4-(3-methylbutoxymethyl)-1-nitrobenzene
CID 91724478
4-(butoxymethyl)-2-nitroaniline
CID 62195712
(3-methoxy-4-nitrophenyl)methyl formate
CID 54421390
(3-methoxy-4-nitrophenyl)methyl acetate
CID 91727983
2-[(4-methoxy-3-nitrophenyl)methoxy]-N-methylethanamine
CID 62336435
1-bromo-4-(heptoxymethyl)-2-nitrobenzene
CID 113335357
4-(butoxymethyl)-2-methoxyphenol;hydrochloride
CID 175330129
4-(2-butoxyethoxymethyl)-2-methoxyphenol
CID 139805513
4-(butoxymethyl)-2-methoxyphenol;ethanol
CID 66730782
1-(3-methoxy-4-nitrophenyl)-N-methylmethanamine
CID 62114292
[4-(hexoxymethyl)-2-nitrophenyl]hydrazine
CID 62245077
4-(2-chlorobutyl)-2-methoxy-1-nitrobenzene
CID 63675925

Frequently Asked Questions

What is the IUPAC name of 4-(butoxymethyl)-2-methoxy-1-nitrobenzene?
The IUPAC name of 4-(butoxymethyl)-2-methoxy-1-nitrobenzene (CID 91724481) is 4-(butoxymethyl)-2-methoxy-1-nitrobenzene.
What is the SMILES notation for 4-(butoxymethyl)-2-methoxy-1-nitrobenzene?
The canonical SMILES for 4-(butoxymethyl)-2-methoxy-1-nitrobenzene is CCCCOCc1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of 4-(butoxymethyl)-2-methoxy-1-nitrobenzene?
The InChIKey is UUCRVTPPSNMJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-4-7-17-9-10-5-6-11(13(14)15)12(8-10)16-2/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of 4-(butoxymethyl)-2-methoxy-1-nitrobenzene?
4-(butoxymethyl)-2-methoxy-1-nitrobenzene has a molecular weight of 239.27 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butoxymethyl)-2-methoxy-1-nitrobenzene is sourced from PubChem (CID 91724481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).