2-methoxy-1,3,4-trinitrobenzene

C7H5N3O7 — CID 13213780

IUPAC2-methoxy-1,3,4-trinitrobenzene
SMILESCOc1c([N+](=O)[O-])ccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C7H5N3O7/c1-17-7-5(9(13)14)3-2-4(8(11)12)6(7)10(15)16/h2-3H,1H3
InChIKeyLERBXBUFXBQFLP-UHFFFAOYSA-N
MW243.13 g/mol
LogP1.42
Rot. Bonds4

About 2-methoxy-1,3,4-trinitrobenzene

2-methoxy-1,3,4-trinitrobenzene (PubChem CID 13213780) has the molecular formula C7H5N3O7 and a molecular weight of 243.13 g/mol. Its IUPAC name is 2-methoxy-1,3,4-trinitrobenzene.

Molecular Properties

Compound Name2-methoxy-1,3,4-trinitrobenzene
PubChem CID13213780
Molecular FormulaC7H5N3O7
Molecular Weight243.13 g/mol
Exact Mass243.01
IUPAC Name2-methoxy-1,3,4-trinitrobenzene
SMILESCOc1c([N+](=O)[O-])ccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C7H5N3O7/c1-17-7-5(9(13)14)3-2-4(8(11)12)6(7)10(15)16/h2-3H,1H3
InChIKeyLERBXBUFXBQFLP-UHFFFAOYSA-N
XLogP1.42
TPSA138.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.13
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methoxy-4-(3-methoxy-2,4,6-trinitrophenyl)-1,3,5-trinitrobenzene
CID 14927168
2-chloro-3-methoxy-1-methyl-4-nitrobenzene
CID 119002827
1-methoxy-2-nitronaphthalene
CID 10899709
1-chloro-2-fluoro-3-methoxy-4-nitrobenzene
CID 130615182
1-(2,3-dimethoxy-4-nitrophenyl)ethanone
CID 142498394
potassium 2-methoxy-3-nitrophenol
CID 67083613
1,2,3-trimethoxy-4,5,6-trinitrobenzene
CID 15386969
2-chloro-3-methoxy-4-nitrobenzaldehyde
CID 86697803
2-methoxy-3-nitrobenzoyl chloride
CID 21406531
2-methoxy-1,3-dinitroanthracene-9,10-dione
CID 71720652
2-(6-hydroxy-2-methoxy-3-nitrophenyl)acetic acid
CID 11770181
4-methoxy-5-nitro-2,3-dihydroisoindol-1-one
CID 150023508

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1,3,4-trinitrobenzene?
The IUPAC name of 2-methoxy-1,3,4-trinitrobenzene (CID 13213780) is 2-methoxy-1,3,4-trinitrobenzene.
What is the SMILES notation for 2-methoxy-1,3,4-trinitrobenzene?
The canonical SMILES for 2-methoxy-1,3,4-trinitrobenzene is COc1c([N+](=O)[O-])ccc([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 2-methoxy-1,3,4-trinitrobenzene?
The InChIKey is LERBXBUFXBQFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O7/c1-17-7-5(9(13)14)3-2-4(8(11)12)6(7)10(15)16/h2-3H,1H3.
What are the key properties of 2-methoxy-1,3,4-trinitrobenzene?
2-methoxy-1,3,4-trinitrobenzene has a molecular weight of 243.13 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1,3,4-trinitrobenzene is sourced from PubChem (CID 13213780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).