CID 172774517

C9H5NNaO2 — CID 172774517

IUPAC—
SMILESO=C1C=c2ccccc2=NC1=O.[Na]
InChIInChI=1S/C9H5NO2.Na/c11-8-5-6-3-1-2-4-7(6)10-9(8)12;/h1-5H;
InChIKeyNKCXAUPYWYYCFE-UHFFFAOYSA-N
MW182.13 g/mol
LogP-1.18
Rot. Bonds

About CID 172774517

CID 172774517 (PubChem CID 172774517) has the molecular formula C9H5NNaO2 and a molecular weight of 182.13 g/mol.

Molecular Properties

Compound NameCID 172774517
PubChem CID172774517
Molecular FormulaC9H5NNaO2
Molecular Weight182.13 g/mol
Exact Mass182.02
IUPAC Name—
SMILESO=C1C=c2ccccc2=NC1=O.[Na]
InChIInChI=1S/C9H5NO2.Na/c11-8-5-6-3-1-2-4-7(6)10-9(8)12;/h1-5H;
InChIKeyNKCXAUPYWYYCFE-UHFFFAOYSA-N
XLogP-1.18
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.13
LogP ≤ 5-1.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Fluoroquinolinedione
CID 129707600
Difluoro quinolinedione
CID 129707621
Benz[b]azocinedione
CID 19879807
Quinolin-3-one
CID 19958894
Quinoline-dione
CID 22262493
Chloroquinolinequinone
CID 22646489
Quinoline-2,6-dione
CID 45039516
Benzo[g]quinoline-2,3-dione
CID 53855326
2,3-Dihydroquinolinone
CID 56625474
5,6,7,8-Tetra-hydroquinolinedione
CID 66599949
Carbonyl quinolinone
CID 71302596
Dichloro quinolinedione
CID 122423928

Frequently Asked Questions

What is the IUPAC name of CID 172774517?
The IUPAC name of CID 172774517 (CID 172774517) is not available.
What is the SMILES notation for CID 172774517?
The canonical SMILES for CID 172774517 is O=C1C=c2ccccc2=NC1=O.[Na].
What is the InChIKey of CID 172774517?
The InChIKey is NKCXAUPYWYYCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO2.Na/c11-8-5-6-3-1-2-4-7(6)10-9(8)12;/h1-5H;.
What are the key properties of CID 172774517?
CID 172774517 has a molecular weight of 182.13 g/mol, XLogP of -1.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172774517 is sourced from PubChem (CID 172774517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).