CID 70455298

C9H10NaO3 — CID 70455298

IUPAC—
SMILESCc1ccc(C(=O)C(O)O)cc1.[Na]
InChIInChI=1S/C9H10O3.Na/c1-6-2-4-7(5-3-6)8(10)9(11)12;/h2-5,9,11-12H,1H3;
InChIKeyNIGGFTCOBASBPN-UHFFFAOYSA-N
MW189.17 g/mol
LogP0.11
Rot. Bonds2

About CID 70455298

CID 70455298 (PubChem CID 70455298) has the molecular formula C9H10NaO3 and a molecular weight of 189.17 g/mol.

Molecular Properties

Compound NameCID 70455298
PubChem CID70455298
Molecular FormulaC9H10NaO3
Molecular Weight189.17 g/mol
Exact Mass189.05
IUPAC Name—
SMILESCc1ccc(C(=O)C(O)O)cc1.[Na]
InChIInChI=1S/C9H10O3.Na/c1-6-2-4-7(5-3-6)8(10)9(11)12;/h2-5,9,11-12H,1H3;
InChIKeyNIGGFTCOBASBPN-UHFFFAOYSA-N
XLogP0.11
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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3-ethyl-2-hydroxy-1-(4-methylphenyl)pentan-1-one
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2,3-dibromo-1-(4-methylphenyl)propan-1-one
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2-bromo-1-(4-bromophenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 131954877
(2S,3S)-2,3-dibromo-1,3-bis(4-methylphenyl)propan-1-one
CID 100994728
2-chloro-1-(4-methylphenyl)but-3-en-1-one
CID 12669130
N-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]benzamide
CID 3598985
N-[(1R)-2-(4-fluorophenyl)-1-hydroxy-2-oxoethyl]-4-methylbenzamide
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(2R,3S)-2,3-dihydroxy-1-(4-methylphenyl)heptan-1-one
CID 134930916

Frequently Asked Questions

What is the IUPAC name of CID 70455298?
The IUPAC name of CID 70455298 (CID 70455298) is not available.
What is the SMILES notation for CID 70455298?
The canonical SMILES for CID 70455298 is Cc1ccc(C(=O)C(O)O)cc1.[Na].
What is the InChIKey of CID 70455298?
The InChIKey is NIGGFTCOBASBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3.Na/c1-6-2-4-7(5-3-6)8(10)9(11)12;/h2-5,9,11-12H,1H3;.
What are the key properties of CID 70455298?
CID 70455298 has a molecular weight of 189.17 g/mol, XLogP of 0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70455298 is sourced from PubChem (CID 70455298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).