CID 59711141

C18H12N4O6+ — CID 59711141

IUPAC—
SMILESO=[N+]([O-])c1ccc([N+](c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H12N4O6/c23-20(24)16-7-1-13(2-8-16)19(14-3-9-17(10-4-14)21(25)26)15-5-11-18(12-6-15)22(27)28/h1-12H/q+1
InChIKeyZRIDDMJNOHXOFH-UHFFFAOYSA-N
MW380.32 g/mol
LogP4.85
Rot. Bonds6

About CID 59711141

CID 59711141 (PubChem CID 59711141) has the molecular formula C18H12N4O6+ and a molecular weight of 380.32 g/mol.

Molecular Properties

Compound NameCID 59711141
PubChem CID59711141
Molecular FormulaC18H12N4O6+
Molecular Weight380.32 g/mol
Exact Mass380.08
IUPAC Name—
SMILESO=[N+]([O-])c1ccc([N+](c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H12N4O6/c23-20(24)16-7-1-13(2-8-16)19(14-3-9-17(10-4-14)21(25)26)15-5-11-18(12-6-15)22(27)28/h1-12H/q+1
InChIKeyZRIDDMJNOHXOFH-UHFFFAOYSA-N
XLogP4.85
TPSA135.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 54.85
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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1-(18F)fluoro-4-nitrobenzene;methane
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1-nitro-4-(4-nitrophenyl)sulfanylbenzene
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Frequently Asked Questions

What is the IUPAC name of CID 59711141?
The IUPAC name of CID 59711141 (CID 59711141) is not available.
What is the SMILES notation for CID 59711141?
The canonical SMILES for CID 59711141 is O=[N+]([O-])c1ccc([N+](c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of CID 59711141?
The InChIKey is ZRIDDMJNOHXOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O6/c23-20(24)16-7-1-13(2-8-16)19(14-3-9-17(10-4-14)21(25)26)15-5-11-18(12-6-15)22(27)28/h1-12H/q+1.
What are the key properties of CID 59711141?
CID 59711141 has a molecular weight of 380.32 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59711141 is sourced from PubChem (CID 59711141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).