CID 172735714

C12H12NaO2 — CID 172735714

IUPAC—
SMILESOC1(O)C=CC(c2ccccc2)=CC1.[Na]
InChIInChI=1S/C12H12O2.Na/c13-12(14)8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-8,13-14H,9H2;
InChIKeyIKDVRGZOESUOBK-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.33
Rot. Bonds1

About CID 172735714

CID 172735714 (PubChem CID 172735714) has the molecular formula C12H12NaO2 and a molecular weight of 211.22 g/mol.

Molecular Properties

Compound NameCID 172735714
PubChem CID172735714
Molecular FormulaC12H12NaO2
Molecular Weight211.22 g/mol
Exact Mass211.07
IUPAC Name—
SMILESOC1(O)C=CC(c2ccccc2)=CC1.[Na]
InChIInChI=1S/C12H12O2.Na/c13-12(14)8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-8,13-14H,9H2;
InChIKeyIKDVRGZOESUOBK-UHFFFAOYSA-N
XLogP1.33
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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1-amino-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
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2-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)acetic acid
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4-[4-[1-(1-hydroxy-4-phenylcyclohexa-2,4-dien-1-yl)-2-phenylethenyl]phenyl]phenol
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Frequently Asked Questions

What is the IUPAC name of CID 172735714?
The IUPAC name of CID 172735714 (CID 172735714) is not available.
What is the SMILES notation for CID 172735714?
The canonical SMILES for CID 172735714 is OC1(O)C=CC(c2ccccc2)=CC1.[Na].
What is the InChIKey of CID 172735714?
The InChIKey is IKDVRGZOESUOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2.Na/c13-12(14)8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-8,13-14H,9H2;.
What are the key properties of CID 172735714?
CID 172735714 has a molecular weight of 211.22 g/mol, XLogP of 1.33, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172735714 is sourced from PubChem (CID 172735714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).