CID 172748531

C8H7NNaO2 — CID 172748531

IUPAC—
SMILESO=CCC(=O)c1cccnc1.[Na]
InChIInChI=1S/C8H7NO2.Na/c10-5-3-8(11)7-2-1-4-9-6-7;/h1-2,4-6H,3H2;
InChIKeyKBAJJMRGMIQFOR-UHFFFAOYSA-N
MW172.14 g/mol
LogP0.47
Rot. Bonds3

About CID 172748531

CID 172748531 (PubChem CID 172748531) has the molecular formula C8H7NNaO2 and a molecular weight of 172.14 g/mol.

Molecular Properties

Compound NameCID 172748531
PubChem CID172748531
Molecular FormulaC8H7NNaO2
Molecular Weight172.14 g/mol
Exact Mass172.04
IUPAC Name—
SMILESO=CCC(=O)c1cccnc1.[Na]
InChIInChI=1S/C8H7NO2.Na/c10-5-3-8(11)7-2-1-4-9-6-7;/h1-2,4-6H,3H2;
InChIKeyKBAJJMRGMIQFOR-UHFFFAOYSA-N
XLogP0.47
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-tert-butylsulfanyl-1-pyridin-3-ylethanone
CID 65133934
1,3-diphenyl-5-pyridin-3-ylpent-2-ene-1,5-dione
CID 4267792
3-oxo-3-pyridin-3-ylpropanoyl chloride
CID 23438608
2-oxoethyl pyridine-3-carboxylate
CID 54542225
3-oxo-3-pyridin-3-ylpropanehydrazide
CID 150015439
2-oxo-2-pyridin-3-ylethanesulfonyl chloride
CID 98464535
1-pyridin-3-ylpentan-1-one
CID 12648543
2-cycloheptyl-1-pyridin-3-ylethanone
CID 114963158
N-sulfanylidenepyridine-3-carboxamide
CID 23289350
2-(2-methylpropylsulfanyl)-1-pyridin-3-ylethanone
CID 65138190
1-[6-(3-oxo-3-pyridin-3-ylpropanoyl)-2-pyridinyl]-3-pyridin-3-ylpropane-1,3-dione
CID 123224159
1-phenyl-2-pyridin-3-ylethane-1,2-dione
CID 10987556

Frequently Asked Questions

What is the IUPAC name of CID 172748531?
The IUPAC name of CID 172748531 (CID 172748531) is not available.
What is the SMILES notation for CID 172748531?
The canonical SMILES for CID 172748531 is O=CCC(=O)c1cccnc1.[Na].
What is the InChIKey of CID 172748531?
The InChIKey is KBAJJMRGMIQFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2.Na/c10-5-3-8(11)7-2-1-4-9-6-7;/h1-2,4-6H,3H2;.
What are the key properties of CID 172748531?
CID 172748531 has a molecular weight of 172.14 g/mol, XLogP of 0.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172748531 is sourced from PubChem (CID 172748531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).