1,2-dimethoxy-4-nitronaphthalene

C12H11NO4 — CID 12579212

IUPAC1,2-dimethoxy-4-nitronaphthalene
SMILESCOc1cc([N+](=O)[O-])c2ccccc2c1OC
InChIInChI=1S/C12H11NO4/c1-16-11-7-10(13(14)15)8-5-3-4-6-9(8)12(11)17-2/h3-7H,1-2H3
InChIKeyCBJYOXPWSYUVMJ-UHFFFAOYSA-N
MW233.22 g/mol
LogP2.77
Rot. Bonds3

About 1,2-dimethoxy-4-nitronaphthalene

1,2-dimethoxy-4-nitronaphthalene (PubChem CID 12579212) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 1,2-dimethoxy-4-nitronaphthalene.

Molecular Properties

Compound Name1,2-dimethoxy-4-nitronaphthalene
PubChem CID12579212
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name1,2-dimethoxy-4-nitronaphthalene
SMILESCOc1cc([N+](=O)[O-])c2ccccc2c1OC
InChIInChI=1S/C12H11NO4/c1-16-11-7-10(13(14)15)8-5-3-4-6-9(8)12(11)17-2/h3-7H,1-2H3
InChIKeyCBJYOXPWSYUVMJ-UHFFFAOYSA-N
XLogP2.77
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,2-dimethoxy-4-nitronaphthalene 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

5-fluoro-1,2-dimethoxy-3-nitrobenzene
CID 118807824
methyl 2,3,4-trimethoxy-6-nitrobenzoate
CID 623208
2-(4-methoxy-3-nitronaphthalen-1-yl)ethanol
CID 21417941
3,4-dimethoxy-5-nitro-N-phenylbenzamide
CID 19743065
5-(dimethoxymethyl)-1,2-dimethoxy-3-nitrobenzene
CID 118565953
5-ethynyl-1,2-dimethoxy-3-nitrobenzene
CID 142496757
5-(iodomethyl)-1,2-dimethoxy-3-nitrobenzene
CID 22959553
4,7-dimethoxy-5-nitro-1H-indole
CID 83822743
(2-nitrophenyl) 3,4,5-trimethoxybenzoate
CID 905326
ethane;(2-nitrophenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 11024465
1-chloro-5,6-dimethoxy-8-nitroisoquinoline
CID 82571494
1-methoxy-2-nitronaphthalene
CID 10899709

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxy-4-nitronaphthalene?
The IUPAC name of 1,2-dimethoxy-4-nitronaphthalene (CID 12579212) is 1,2-dimethoxy-4-nitronaphthalene.
What is the SMILES notation for 1,2-dimethoxy-4-nitronaphthalene?
The canonical SMILES for 1,2-dimethoxy-4-nitronaphthalene is COc1cc([N+](=O)[O-])c2ccccc2c1OC.
What is the InChIKey of 1,2-dimethoxy-4-nitronaphthalene?
The InChIKey is CBJYOXPWSYUVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-16-11-7-10(13(14)15)8-5-3-4-6-9(8)12(11)17-2/h3-7H,1-2H3.
What are the key properties of 1,2-dimethoxy-4-nitronaphthalene?
1,2-dimethoxy-4-nitronaphthalene has a molecular weight of 233.22 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxy-4-nitronaphthalene is sourced from PubChem (CID 12579212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).