bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride

C26H22Cl2N4O12 — CID 173396711

IUPACbis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1cccc(OCOc2cccc([N+](=O)[O-])c2)c1.O=[N+]([O-])c1cccc(OCOc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/2C13H10N2O6.2ClH/c2*16-14(17)10-3-1-5-12(7-10)20-9-21-13-6-2-4-11(8-13)15(18)19;;/h2*1-8H,9H2;2*1H
InChIKeyKSIQCSVETDYZAK-UHFFFAOYSA-N
MW653.38 g/mol
LogP6.68
Rot. Bonds12

About bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride

bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride (PubChem CID 173396711) has the molecular formula C26H22Cl2N4O12 and a molecular weight of 653.38 g/mol. Its IUPAC name is bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride.

Molecular Properties

Compound Namebis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
PubChem CID173396711
Molecular FormulaC26H22Cl2N4O12
Molecular Weight653.38 g/mol
Exact Mass652.06
IUPAC Namebis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1cccc(OCOc2cccc([N+](=O)[O-])c2)c1.O=[N+]([O-])c1cccc(OCOc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/2C13H10N2O6.2ClH/c2*16-14(17)10-3-1-5-12(7-10)20-9-21-13-6-2-4-11(8-13)15(18)19;;/h2*1-8H,9H2;2*1H
InChIKeyKSIQCSVETDYZAK-UHFFFAOYSA-N
XLogP6.68
TPSA209.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500653.38
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

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CID 606509
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CID 60693072
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
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CID 3442932
1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride
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CID 11183362
1-[(4-chlorophenyl)methoxy]-3-nitrobenzene
CID 54035695
4-nitro-2-[(3-nitrophenoxy)methyl]aniline
CID 62195790
1-(2-iodo-2-methoxyethoxy)-3-nitrobenzene
CID 67174257
1-(2-ethylsulfanylethoxy)-3-nitrobenzene
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CID 112800827

Frequently Asked Questions

What is the IUPAC name of bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride?
The IUPAC name of bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride (CID 173396711) is bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride.
What is the SMILES notation for bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride?
The canonical SMILES for bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride is Cl.Cl.O=[N+]([O-])c1cccc(OCOc2cccc([N+](=O)[O-])c2)c1.O=[N+]([O-])c1cccc(OCOc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride?
The InChIKey is KSIQCSVETDYZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H10N2O6.2ClH/c2*16-14(17)10-3-1-5-12(7-10)20-9-21-13-6-2-4-11(8-13)15(18)19;;/h2*1-8H,9H2;2*1H.
What are the key properties of bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride?
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride has a molecular weight of 653.38 g/mol, XLogP of 6.68, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride is sourced from PubChem (CID 173396711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).