1,2,3-tris[(2-nitrophenyl)methoxy]benzene

C27H21N3O9 — CID 139940652

IUPAC1,2,3-tris[(2-nitrophenyl)methoxy]benzene
SMILESO=[N+]([O-])c1ccccc1COc1cccc(OCc2ccccc2[N+](=O)[O-])c1OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C27H21N3O9/c31-28(32)22-11-4-1-8-19(22)16-37-25-14-7-15-26(38-17-20-9-2-5-12-23(20)29(33)34)27(25)39-18-21-10-3-6-13-24(21)30(35)36/h1-15H,16-18H2
InChIKeyVFRFPNARINATAZ-UHFFFAOYSA-N
MW531.48 g/mol
LogP6.15
Rot. Bonds12

About 1,2,3-tris[(2-nitrophenyl)methoxy]benzene

1,2,3-tris[(2-nitrophenyl)methoxy]benzene (PubChem CID 139940652) has the molecular formula C27H21N3O9 and a molecular weight of 531.48 g/mol. Its IUPAC name is 1,2,3-tris[(2-nitrophenyl)methoxy]benzene.

Molecular Properties

Compound Name1,2,3-tris[(2-nitrophenyl)methoxy]benzene
PubChem CID139940652
Molecular FormulaC27H21N3O9
Molecular Weight531.48 g/mol
Exact Mass531.13
IUPAC Name1,2,3-tris[(2-nitrophenyl)methoxy]benzene
SMILESO=[N+]([O-])c1ccccc1COc1cccc(OCc2ccccc2[N+](=O)[O-])c1OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C27H21N3O9/c31-28(32)22-11-4-1-8-19(22)16-37-25-14-7-15-26(38-17-20-9-2-5-12-23(20)29(33)34)27(25)39-18-21-10-3-6-13-24(21)30(35)36/h1-15H,16-18H2
InChIKeyVFRFPNARINATAZ-UHFFFAOYSA-N
XLogP6.15
TPSA157.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.48
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[2-[(2-nitrophenyl)methoxy]phenoxy]ethanol
CID 110891831
2-[2-[(2-nitrophenyl)methoxy]phenoxy]acetaldehyde
CID 11500210
1-bromo-3-(bromomethyl)-2-[(2-nitrophenyl)methoxy]benzene
CID 63535205
[3-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methanol
CID 61391476
4-methyl-1-nitro-2-[(2-nitrophenyl)methoxy]benzene
CID 41459081
2-[2-chloro-6-[(2-nitrophenyl)methoxy]phenyl]ethanamine
CID 114321460
1-bromo-2-[(2-bromophenyl)methoxy]-3-nitrobenzene
CID 81499450
2-[(2-fluoro-3-nitrophenyl)methoxy]phenol
CID 107349940
O-[(2-nitrophenyl)methyl]hydroxylamine
CID 2763494
1-chloro-4,5-dimethyl-2-[(2-nitrophenyl)methoxy]benzene
CID 118967411
3-methoxy-2-[(2-nitrophenyl)methoxy]benzenecarboximidamide
CID 82253851
4-bromo-2-fluoro-1-[(2-nitrophenyl)methoxy]benzene
CID 112788058

Frequently Asked Questions

What is the IUPAC name of 1,2,3-tris[(2-nitrophenyl)methoxy]benzene?
The IUPAC name of 1,2,3-tris[(2-nitrophenyl)methoxy]benzene (CID 139940652) is 1,2,3-tris[(2-nitrophenyl)methoxy]benzene.
What is the SMILES notation for 1,2,3-tris[(2-nitrophenyl)methoxy]benzene?
The canonical SMILES for 1,2,3-tris[(2-nitrophenyl)methoxy]benzene is O=[N+]([O-])c1ccccc1COc1cccc(OCc2ccccc2[N+](=O)[O-])c1OCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1,2,3-tris[(2-nitrophenyl)methoxy]benzene?
The InChIKey is VFRFPNARINATAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O9/c31-28(32)22-11-4-1-8-19(22)16-37-25-14-7-15-26(38-17-20-9-2-5-12-23(20)29(33)34)27(25)39-18-21-10-3-6-13-24(21)30(35)36/h1-15H,16-18H2.
What are the key properties of 1,2,3-tris[(2-nitrophenyl)methoxy]benzene?
1,2,3-tris[(2-nitrophenyl)methoxy]benzene has a molecular weight of 531.48 g/mol, XLogP of 6.15, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tris[(2-nitrophenyl)methoxy]benzene is sourced from PubChem (CID 139940652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).