1,3-dinitro-5-(nitromethoxy)benzene

C7H5N3O7 — CID 57227824

IUPAC1,3-dinitro-5-(nitromethoxy)benzene
SMILESO=[N+]([O-])COc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C7H5N3O7/c11-8(12)4-17-7-2-5(9(13)14)1-6(3-7)10(15)16/h1-3H,4H2
InChIKeyQPSJURZIOMGDHO-UHFFFAOYSA-N
MW243.13 g/mol
LogP1.12
Rot. Bonds5

About 1,3-dinitro-5-(nitromethoxy)benzene

1,3-dinitro-5-(nitromethoxy)benzene (PubChem CID 57227824) has the molecular formula C7H5N3O7 and a molecular weight of 243.13 g/mol. Its IUPAC name is 1,3-dinitro-5-(nitromethoxy)benzene.

Molecular Properties

Compound Name1,3-dinitro-5-(nitromethoxy)benzene
PubChem CID57227824
Molecular FormulaC7H5N3O7
Molecular Weight243.13 g/mol
Exact Mass243.01
IUPAC Name1,3-dinitro-5-(nitromethoxy)benzene
SMILESO=[N+]([O-])COc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C7H5N3O7/c11-8(12)4-17-7-2-5(9(13)14)1-6(3-7)10(15)16/h1-3H,4H2
InChIKeyQPSJURZIOMGDHO-UHFFFAOYSA-N
XLogP1.12
TPSA138.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.13
LogP ≤ 51.12
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-fluoro-3-nitro-5-(2,2,2-trifluoroethoxy)benzene
CID 80753207
(3,5-dinitrophenyl) cyanate
CID 143526449
1-(cyclopropylmethoxy)-3-fluoro-5-nitrobenzene
CID 80752883
3-bromo-1-(3-ethoxy-5-nitrophenyl)propan-1-one
CID 134624811
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
1-chloro-4-(nitromethoxy)benzene
CID 68968293
3-(hydroxymethoxy)-5-nitrobenzaldehyde
CID 142809065
1-bromo-3-(3-bromopropoxy)-5-nitrobenzene
CID 103588530
1-fluoro-3-nitro-5-(2-propoxyethoxy)benzene
CID 80752062
N-(3-ethoxy-5-nitrophenyl)hydroxylamine
CID 130500571
3-(3-methoxy-5-nitrophenoxy)propan-1-ol
CID 178030483

Frequently Asked Questions

What is the IUPAC name of 1,3-dinitro-5-(nitromethoxy)benzene?
The IUPAC name of 1,3-dinitro-5-(nitromethoxy)benzene (CID 57227824) is 1,3-dinitro-5-(nitromethoxy)benzene.
What is the SMILES notation for 1,3-dinitro-5-(nitromethoxy)benzene?
The canonical SMILES for 1,3-dinitro-5-(nitromethoxy)benzene is O=[N+]([O-])COc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 1,3-dinitro-5-(nitromethoxy)benzene?
The InChIKey is QPSJURZIOMGDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O7/c11-8(12)4-17-7-2-5(9(13)14)1-6(3-7)10(15)16/h1-3H,4H2.
What are the key properties of 1,3-dinitro-5-(nitromethoxy)benzene?
1,3-dinitro-5-(nitromethoxy)benzene has a molecular weight of 243.13 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitro-5-(nitromethoxy)benzene is sourced from PubChem (CID 57227824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).