1,3,5-trimethoxy-2-nitrobenzene

C9H11NO5 — CID 518903

IUPAC1,3,5-trimethoxy-2-nitrobenzene
SMILESCOc1cc(OC)c([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C9H11NO5/c1-13-6-4-7(14-2)9(10(11)12)8(5-6)15-3/h4-5H,1-3H3
InChIKeyVWYAWLZEMLQGJH-UHFFFAOYSA-N
MW213.19 g/mol
LogP1.62
Rot. Bonds4

About 1,3,5-trimethoxy-2-nitrobenzene

1,3,5-trimethoxy-2-nitrobenzene (PubChem CID 518903) has the molecular formula C9H11NO5 and a molecular weight of 213.19 g/mol. Its IUPAC name is 1,3,5-trimethoxy-2-nitrobenzene.

Molecular Properties

Compound Name1,3,5-trimethoxy-2-nitrobenzene
PubChem CID518903
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC Name1,3,5-trimethoxy-2-nitrobenzene
SMILESCOc1cc(OC)c([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C9H11NO5/c1-13-6-4-7(14-2)9(10(11)12)8(5-6)15-3/h4-5H,1-3H3
InChIKeyVWYAWLZEMLQGJH-UHFFFAOYSA-N
XLogP1.62
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3,5-dimethoxy-2-nitrophenol
CID 10965507
1-fluoro-3,5-dimethoxy-2-nitrobenzene
CID 71490874
3,5-dimethoxy-2-nitrobenzoic acid
CID 7472021
3,5-dimethoxy-2-nitrobenzoyl chloride
CID 14604499
2-(3,5-dimethoxy-4-nitrophenoxy)-1,3,5-trimethoxy-4-nitrobenzene
CID 71371782
2-fluoro-1,5-dimethoxy-3-nitrobenzene
CID 15324514
1-bromo-5-methoxy-3-methyl-2-nitrobenzene
CID 86107754
2-(3,5-dimethoxy-4-nitrophenoxy)benzoic acid
CID 175372250
1-chloro-3-methoxy-5-(methoxymethoxy)-2-nitrobenzene
CID 72707809
2,4-dimethoxy-6-nitrobenzoic acid
CID 4913003
1-bromo-5-fluoro-3-methoxy-2-nitrobenzene
CID 122237423
6-chloro-N-(2-chloro-4,6-dimethoxyphenyl)-2-methyl-5-nitropyrimidin-4-amine
CID 10784663

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethoxy-2-nitrobenzene?
The IUPAC name of 1,3,5-trimethoxy-2-nitrobenzene (CID 518903) is 1,3,5-trimethoxy-2-nitrobenzene.
What is the SMILES notation for 1,3,5-trimethoxy-2-nitrobenzene?
The canonical SMILES for 1,3,5-trimethoxy-2-nitrobenzene is COc1cc(OC)c([N+](=O)[O-])c(OC)c1.
What is the InChIKey of 1,3,5-trimethoxy-2-nitrobenzene?
The InChIKey is VWYAWLZEMLQGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5/c1-13-6-4-7(14-2)9(10(11)12)8(5-6)15-3/h4-5H,1-3H3.
What are the key properties of 1,3,5-trimethoxy-2-nitrobenzene?
1,3,5-trimethoxy-2-nitrobenzene has a molecular weight of 213.19 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethoxy-2-nitrobenzene is sourced from PubChem (CID 518903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).