2-methoxy-1,3,4-trimethyl-5-nitrobenzene

C10H13NO3 — CID 22408512

IUPAC2-methoxy-1,3,4-trimethyl-5-nitrobenzene
SMILESCOc1c(C)cc([N+](=O)[O-])c(C)c1C
InChIInChI=1S/C10H13NO3/c1-6-5-9(11(12)13)7(2)8(3)10(6)14-4/h5H,1-4H3
InChIKeyJTWUVUXUTSTEJJ-UHFFFAOYSA-N
MW195.22 g/mol
LogP2.53
Rot. Bonds2

About 2-methoxy-1,3,4-trimethyl-5-nitrobenzene

2-methoxy-1,3,4-trimethyl-5-nitrobenzene (PubChem CID 22408512) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2-methoxy-1,3,4-trimethyl-5-nitrobenzene.

Molecular Properties

Compound Name2-methoxy-1,3,4-trimethyl-5-nitrobenzene
PubChem CID22408512
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name2-methoxy-1,3,4-trimethyl-5-nitrobenzene
SMILESCOc1c(C)cc([N+](=O)[O-])c(C)c1C
InChIInChI=1S/C10H13NO3/c1-6-5-9(11(12)13)7(2)8(3)10(6)14-4/h5H,1-4H3
InChIKeyJTWUVUXUTSTEJJ-UHFFFAOYSA-N
XLogP2.53
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 52.53
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

(2,3,6-trimethyl-4-nitrophenyl) acetate
CID 87545225
4-(6-bromo-3-methoxy-2,4-dimethylphenyl)-2-methoxy-1,3-dimethyl-5-nitrobenzene
CID 86169618
2-methoxy-3,4-dimethyl-5-nitrobenzoic acid
CID 50883106
4-methoxy-3-methyl-5-nitrobenzonitrile
CID 171031480
2,4-dimethoxy-3-methyl-5-nitroaniline
CID 974774
3-tert-butyl-2-methoxy-6-methyl-5-nitroaniline
CID 100936248
2-methoxy-1,3,4-trimethyl-5-(2-nitroprop-1-enyl)benzene
CID 71326023
2-chloro-3-methoxy-1-methyl-4-nitrobenzene
CID 119002827
1-fluoro-2-methoxy-3-methyl-5-nitrobenzene
CID 131014124
1-iodo-5-methoxy-2-methyl-3-nitrobenzene
CID 130090732
3-methoxy-4-methyl-5-nitrophenol
CID 131555284
methyl 1-(3-methoxy-2,4-dimethyl-6-nitrophenyl)naphthalene-2-carboxylate
CID 139617435

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1,3,4-trimethyl-5-nitrobenzene?
The IUPAC name of 2-methoxy-1,3,4-trimethyl-5-nitrobenzene (CID 22408512) is 2-methoxy-1,3,4-trimethyl-5-nitrobenzene.
What is the SMILES notation for 2-methoxy-1,3,4-trimethyl-5-nitrobenzene?
The canonical SMILES for 2-methoxy-1,3,4-trimethyl-5-nitrobenzene is COc1c(C)cc([N+](=O)[O-])c(C)c1C.
What is the InChIKey of 2-methoxy-1,3,4-trimethyl-5-nitrobenzene?
The InChIKey is JTWUVUXUTSTEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-6-5-9(11(12)13)7(2)8(3)10(6)14-4/h5H,1-4H3.
What are the key properties of 2-methoxy-1,3,4-trimethyl-5-nitrobenzene?
2-methoxy-1,3,4-trimethyl-5-nitrobenzene has a molecular weight of 195.22 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1,3,4-trimethyl-5-nitrobenzene is sourced from PubChem (CID 22408512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).