1-methyl-3,5-dinitro-2-[(4-nitrophenyl)methoxy]benzene

C14H11N3O7 — CID 165364462

IUPAC1-methyl-3,5-dinitro-2-[(4-nitrophenyl)methoxy]benzene
SMILESCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H11N3O7/c1-9-6-12(16(20)21)7-13(17(22)23)14(9)24-8-10-2-4-11(5-3-10)15(18)19/h2-7H,8H2,1H3
InChIKeyPJAYOGJNCCFVBQ-UHFFFAOYSA-N
MW333.26 g/mol
LogP3.30
Rot. Bonds6

About 1-methyl-3,5-dinitro-2-[(4-nitrophenyl)methoxy]benzene

1-methyl-3,5-dinitro-2-[(4-nitrophenyl)methoxy]benzene (PubChem CID 165364462) has the molecular formula C14H11N3O7 and a molecular weight of 333.26 g/mol. Its IUPAC name is 1-methyl-3,5-dinitro-2-[(4-nitrophenyl)methoxy]benzene.

Molecular Properties

Compound Name1-methyl-3,5-dinitro-2-[(4-nitrophenyl)methoxy]benzene
PubChem CID165364462
Molecular FormulaC14H11N3O7
Molecular Weight333.26 g/mol
Exact Mass333.06
IUPAC Name1-methyl-3,5-dinitro-2-[(4-nitrophenyl)methoxy]benzene
SMILESCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H11N3O7/c1-9-6-12(16(20)21)7-13(17(22)23)14(9)24-8-10-2-4-11(5-3-10)15(18)19/h2-7H,8H2,1H3
InChIKeyPJAYOGJNCCFVBQ-UHFFFAOYSA-N
XLogP3.30
TPSA138.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 53.30
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

5-(bromomethyl)-1,3-dimethyl-2-[(4-nitrophenyl)methoxy]benzene
CID 43324538
(2-methyl-4,6-dinitrophenyl) nitrate;platinum(2+)
CID 87198165
4-bromo-1-methyl-2-[(4-nitrophenyl)methoxy]benzene
CID 107283936
2-chloro-5-[(2,4-dimethyl-6-nitrophenoxy)methyl]pyridine
CID 60727704
azane;(2-methyl-4,6-dinitrophenyl) nitrate;platinum(2+)
CID 173080701
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
5-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene
CID 79844534
1,3-dimethoxy-5-[(4-nitrophenyl)methoxy]benzene
CID 7707175
[2-methyl-4,6-bis[oxido(oxo)(15N)(15N)azaniumyl]phenyl] acetate
CID 10421833
2-ethoxy-1,3-dimethyl-5-nitrobenzene
CID 13343824
4-methyl-7-[(4-nitrophenyl)methoxy]chromene-2-thione
CID 11771779
4-[(2,4-dimethyl-6-nitrophenoxy)methyl]pyridin-2-amine
CID 62464439

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,5-dinitro-2-[(4-nitrophenyl)methoxy]benzene?
The IUPAC name of 1-methyl-3,5-dinitro-2-[(4-nitrophenyl)methoxy]benzene (CID 165364462) is 1-methyl-3,5-dinitro-2-[(4-nitrophenyl)methoxy]benzene.
What is the SMILES notation for 1-methyl-3,5-dinitro-2-[(4-nitrophenyl)methoxy]benzene?
The canonical SMILES for 1-methyl-3,5-dinitro-2-[(4-nitrophenyl)methoxy]benzene is Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-methyl-3,5-dinitro-2-[(4-nitrophenyl)methoxy]benzene?
The InChIKey is PJAYOGJNCCFVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O7/c1-9-6-12(16(20)21)7-13(17(22)23)14(9)24-8-10-2-4-11(5-3-10)15(18)19/h2-7H,8H2,1H3.
What are the key properties of 1-methyl-3,5-dinitro-2-[(4-nitrophenyl)methoxy]benzene?
1-methyl-3,5-dinitro-2-[(4-nitrophenyl)methoxy]benzene has a molecular weight of 333.26 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,5-dinitro-2-[(4-nitrophenyl)methoxy]benzene is sourced from PubChem (CID 165364462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).