CID 134964102

C12H6NO2 — CID 134964102

IUPAC—
SMILESO=C=NC(=O)c1cccc2ccc[c]c12
InChIInChI=1S/C12H6NO2/c14-8-13-12(15)11-7-3-5-9-4-1-2-6-10(9)11/h1-5,7H
InChIKeyRYSDMOIRBMONMC-UHFFFAOYSA-N
MW196.18 g/mol
LogP2.12
Rot. Bonds1

About CID 134964102

CID 134964102 (PubChem CID 134964102) has the molecular formula C12H6NO2 and a molecular weight of 196.18 g/mol.

Molecular Properties

Compound NameCID 134964102
PubChem CID134964102
Molecular FormulaC12H6NO2
Molecular Weight196.18 g/mol
Exact Mass196.04
IUPAC Name—
SMILESO=C=NC(=O)c1cccc2ccc[c]c12
InChIInChI=1S/C12H6NO2/c14-8-13-12(15)11-7-3-5-9-4-1-2-6-10(9)11/h1-5,7H
InChIKeyRYSDMOIRBMONMC-UHFFFAOYSA-N
XLogP2.12
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134964102?
The IUPAC name of CID 134964102 (CID 134964102) is not available.
What is the SMILES notation for CID 134964102?
The canonical SMILES for CID 134964102 is O=C=NC(=O)c1cccc2ccc[c]c12.
What is the InChIKey of CID 134964102?
The InChIKey is RYSDMOIRBMONMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6NO2/c14-8-13-12(15)11-7-3-5-9-4-1-2-6-10(9)11/h1-5,7H.
What are the key properties of CID 134964102?
CID 134964102 has a molecular weight of 196.18 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134964102 is sourced from PubChem (CID 134964102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).