CID 11626127

C16H13N4O3 — CID 11626127

IUPAC—
SMILESO=[N+]([O-])c1ccc(/C=C(\C(O)[C]2[CH][CH][CH][CH]2)n2cncn2)cc1
InChIInChI=1S/C16H13N4O3/c21-16(13-3-1-2-4-13)15(19-11-17-10-18-19)9-12-5-7-14(8-6-12)20(22)23/h1-11,16,21H/b15-9+
InChIKeyMMXOBKZACRZLRC-OQLLNIDSSA-N
MW309.31 g/mol
LogP1.95
Rot. Bonds5

About CID 11626127

CID 11626127 (PubChem CID 11626127) has the molecular formula C16H13N4O3 and a molecular weight of 309.31 g/mol.

Molecular Properties

Compound NameCID 11626127
PubChem CID11626127
Molecular FormulaC16H13N4O3
Molecular Weight309.31 g/mol
Exact Mass309.10
IUPAC Name—
SMILESO=[N+]([O-])c1ccc(/C=C(\C(O)[C]2[CH][CH][CH][CH]2)n2cncn2)cc1
InChIInChI=1S/C16H13N4O3/c21-16(13-3-1-2-4-13)15(19-11-17-10-18-19)9-12-5-7-14(8-6-12)20(22)23/h1-11,16,21H/b15-9+
InChIKeyMMXOBKZACRZLRC-OQLLNIDSSA-N
XLogP1.95
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11626127?
The IUPAC name of CID 11626127 (CID 11626127) is not available.
What is the SMILES notation for CID 11626127?
The canonical SMILES for CID 11626127 is O=[N+]([O-])c1ccc(/C=C(\C(O)[C]2[CH][CH][CH][CH]2)n2cncn2)cc1.
What is the InChIKey of CID 11626127?
The InChIKey is MMXOBKZACRZLRC-OQLLNIDSSA-N. The full InChI is InChI=1S/C16H13N4O3/c21-16(13-3-1-2-4-13)15(19-11-17-10-18-19)9-12-5-7-14(8-6-12)20(22)23/h1-11,16,21H/b15-9+.
What are the key properties of CID 11626127?
CID 11626127 has a molecular weight of 309.31 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11626127 is sourced from PubChem (CID 11626127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).