CID 11145570

C25H24N6O6 — CID 11145570

IUPAC—
SMILESCC1(C)N([O])C(c2cc([N+](=O)[O-])c([N]N(c3ccccc3)c3ccccc3)c([N+](=O)[O-])c2)=[N+]([O-])C1(C)C
InChIInChI=1S/C25H24N6O6/c1-24(2)25(3,4)29(33)23(28(24)32)17-15-20(30(34)35)22(21(16-17)31(36)37)26-27(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-16H,1-4H3
InChIKeyAGZRDGVSSNCGOE-UHFFFAOYSA-N
MW504.50 g/mol
LogP4.97
Rot. Bonds7

About CID 11145570

CID 11145570 (PubChem CID 11145570) has the molecular formula C25H24N6O6 and a molecular weight of 504.50 g/mol.

Molecular Properties

Compound NameCID 11145570
PubChem CID11145570
Molecular FormulaC25H24N6O6
Molecular Weight504.50 g/mol
Exact Mass504.18
IUPAC Name—
SMILESCC1(C)N([O])C(c2cc([N+](=O)[O-])c([N]N(c3ccccc3)c3ccccc3)c([N+](=O)[O-])c2)=[N+]([O-])C1(C)C
InChIInChI=1S/C25H24N6O6/c1-24(2)25(3,4)29(33)23(28(24)32)17-15-20(30(34)35)22(21(16-17)31(36)37)26-27(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-16H,1-4H3
InChIKeyAGZRDGVSSNCGOE-UHFFFAOYSA-N
XLogP4.97
TPSA152.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.50
LogP ≤ 54.97
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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Frequently Asked Questions

What is the IUPAC name of CID 11145570?
The IUPAC name of CID 11145570 (CID 11145570) is not available.
What is the SMILES notation for CID 11145570?
The canonical SMILES for CID 11145570 is CC1(C)N([O])C(c2cc([N+](=O)[O-])c([N]N(c3ccccc3)c3ccccc3)c([N+](=O)[O-])c2)=[N+]([O-])C1(C)C.
What is the InChIKey of CID 11145570?
The InChIKey is AGZRDGVSSNCGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O6/c1-24(2)25(3,4)29(33)23(28(24)32)17-15-20(30(34)35)22(21(16-17)31(36)37)26-27(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-16H,1-4H3.
What are the key properties of CID 11145570?
CID 11145570 has a molecular weight of 504.50 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11145570 is sourced from PubChem (CID 11145570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).