1,2-dichloro-3-(trinitromethoxy)benzene

C7H3Cl2N3O7 — CID 163857462

IUPAC1,2-dichloro-3-(trinitromethoxy)benzene
SMILESO=[N+]([O-])C(Oc1cccc(Cl)c1Cl)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C7H3Cl2N3O7/c8-4-2-1-3-5(6(4)9)19-7(10(13)14,11(15)16)12(17)18/h1-3H
InChIKeyOZNRISOSSKMNAR-UHFFFAOYSA-N
MW312.02 g/mol
LogP1.81
Rot. Bonds5

About 1,2-dichloro-3-(trinitromethoxy)benzene

1,2-dichloro-3-(trinitromethoxy)benzene (PubChem CID 163857462) has the molecular formula C7H3Cl2N3O7 and a molecular weight of 312.02 g/mol. Its IUPAC name is 1,2-dichloro-3-(trinitromethoxy)benzene.

Molecular Properties

Compound Name1,2-dichloro-3-(trinitromethoxy)benzene
PubChem CID163857462
Molecular FormulaC7H3Cl2N3O7
Molecular Weight312.02 g/mol
Exact Mass310.93
IUPAC Name1,2-dichloro-3-(trinitromethoxy)benzene
SMILESO=[N+]([O-])C(Oc1cccc(Cl)c1Cl)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C7H3Cl2N3O7/c8-4-2-1-3-5(6(4)9)19-7(10(13)14,11(15)16)12(17)18/h1-3H
InChIKeyOZNRISOSSKMNAR-UHFFFAOYSA-N
XLogP1.81
TPSA138.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.02
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,2-dichloro-3-[(2-methylpropan-2-yl)oxy]benzene
CID 162775400
1-chloro-2-nitro-3-(trichloromethoxy)benzene
CID 23344175
1,2-dichloro-3-[(3-nitrophenyl)methoxy]benzene
CID 112787351
2-(2,3-dichlorophenoxy)-2-methylpropanamide
CID 53255066
1,2-dichloro-3-(2,4,4-trimethylpentan-2-yloxy)benzene
CID 70807903
3-(2,3-dichlorophenoxy)-4-nitrobenzoic acid
CID 82777157
(2,3-dichlorophenyl) 2-methyl-3-nitrobenzoate
CID 2707375
1,2-dichloro-3-(2,6-dichlorophenoxy)benzene
CID 72941859
(2-chlorophenyl) nitrate
CID 141071843
3-(2,3-dichlorophenoxy)-N-methyl-2-nitroaniline
CID 80881578
1-chloro-2-(nitromethyl)-3-(trifluoromethoxy)benzene
CID 54360006
2-(2,3-dichlorophenoxy)-5-nitrobenzonitrile
CID 514836

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-3-(trinitromethoxy)benzene?
The IUPAC name of 1,2-dichloro-3-(trinitromethoxy)benzene (CID 163857462) is 1,2-dichloro-3-(trinitromethoxy)benzene.
What is the SMILES notation for 1,2-dichloro-3-(trinitromethoxy)benzene?
The canonical SMILES for 1,2-dichloro-3-(trinitromethoxy)benzene is O=[N+]([O-])C(Oc1cccc(Cl)c1Cl)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 1,2-dichloro-3-(trinitromethoxy)benzene?
The InChIKey is OZNRISOSSKMNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl2N3O7/c8-4-2-1-3-5(6(4)9)19-7(10(13)14,11(15)16)12(17)18/h1-3H.
What are the key properties of 1,2-dichloro-3-(trinitromethoxy)benzene?
1,2-dichloro-3-(trinitromethoxy)benzene has a molecular weight of 312.02 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-3-(trinitromethoxy)benzene is sourced from PubChem (CID 163857462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).