CID 89415132

C10H11ClN6O4 — CID 89415132

IUPAC—
SMILES[N-]=[N+]=NC[C@H](CCl)OC(=O)Oc1ccccc1.[N-]=[N+]=NO
InChIInChI=1S/C10H10ClN3O3.HN3O/c11-6-9(7-13-14-12)17-10(15)16-8-4-2-1-3-5-8;1-2-3-4/h1-5,9H,6-7H2;4H/t9-;/m0./s1
InChIKeyBCVFTHAXMMMYFG-FVGYRXGTSA-N
MW314.69 g/mol
LogP3.81
Rot. Bonds5

About CID 89415132

CID 89415132 (PubChem CID 89415132) has the molecular formula C10H11ClN6O4 and a molecular weight of 314.69 g/mol.

Molecular Properties

Compound NameCID 89415132
PubChem CID89415132
Molecular FormulaC10H11ClN6O4
Molecular Weight314.69 g/mol
Exact Mass314.05
IUPAC Name—
SMILES[N-]=[N+]=NC[C@H](CCl)OC(=O)Oc1ccccc1.[N-]=[N+]=NO
InChIInChI=1S/C10H10ClN3O3.HN3O/c11-6-9(7-13-14-12)17-10(15)16-8-4-2-1-3-5-8;1-2-3-4/h1-5,9H,6-7H2;4H/t9-;/m0./s1
InChIKeyBCVFTHAXMMMYFG-FVGYRXGTSA-N
XLogP3.81
TPSA153.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.69
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze CID 89415132 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 89415132?
The IUPAC name of CID 89415132 (CID 89415132) is not available.
What is the SMILES notation for CID 89415132?
The canonical SMILES for CID 89415132 is [N-]=[N+]=NC[C@H](CCl)OC(=O)Oc1ccccc1.[N-]=[N+]=NO.
What is the InChIKey of CID 89415132?
The InChIKey is BCVFTHAXMMMYFG-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H10ClN3O3.HN3O/c11-6-9(7-13-14-12)17-10(15)16-8-4-2-1-3-5-8;1-2-3-4/h1-5,9H,6-7H2;4H/t9-;/m0./s1.
What are the key properties of CID 89415132?
CID 89415132 has a molecular weight of 314.69 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89415132 is sourced from PubChem (CID 89415132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).