CID 87284936

C15H14NaO5 — CID 87284936

IUPAC—
SMILESCOc1c(C(=O)c2ccccc2)cc(O)c(O)c1OC.[Na]
InChIInChI=1S/C15H14O5.Na/c1-19-14-10(8-11(16)13(18)15(14)20-2)12(17)9-6-4-3-5-7-9;/h3-8,16,18H,1-2H3;
InChIKeyRLKHJWGQKCJXPV-UHFFFAOYSA-N
MW297.26 g/mol
LogP1.97
Rot. Bonds4

About CID 87284936

CID 87284936 (PubChem CID 87284936) has the molecular formula C15H14NaO5 and a molecular weight of 297.26 g/mol.

Molecular Properties

Compound NameCID 87284936
PubChem CID87284936
Molecular FormulaC15H14NaO5
Molecular Weight297.26 g/mol
Exact Mass297.07
IUPAC Name—
SMILESCOc1c(C(=O)c2ccccc2)cc(O)c(O)c1OC.[Na]
InChIInChI=1S/C15H14O5.Na/c1-19-14-10(8-11(16)13(18)15(14)20-2)12(17)9-6-4-3-5-7-9;/h3-8,16,18H,1-2H3;
InChIKeyRLKHJWGQKCJXPV-UHFFFAOYSA-N
XLogP1.97
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

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CID 172864174
(2-hydroxy-3-methoxy-4-methylphenyl)-phenylmethanone
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(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-phenylmethanone
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(1,4-dihydroxynaphthalen-2-yl)-phenylmethanone
CID 11277063
ethane;(2-hydroxyphenyl)-phenylmethanone;methoxymethane
CID 91515590
CID 175499515
CID 175499515
(2,3-dihydroxy-4-methoxyphenyl)-phenylmethanone;(2,4-dihydroxyphenyl)-phenylmethanone
CID 159803973
4-benzoyl-1-hydroxynaphthalene-2-carboxylic acid
CID 154089670
(2-benzoyl-3,4-dimethoxyphenyl)-phenylmethanone
CID 175021550
3-phenyl-1-(2,4,5-trihydroxy-3-methoxyphenyl)propan-1-one
CID 162898862
(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(4-methoxyphenyl)-phenylmethanone
CID 159601745
(2-hydroxy-5-methoxy-4-methylphenyl)-phenylmethanone;methane
CID 175255493

Frequently Asked Questions

What is the IUPAC name of CID 87284936?
The IUPAC name of CID 87284936 (CID 87284936) is not available.
What is the SMILES notation for CID 87284936?
The canonical SMILES for CID 87284936 is COc1c(C(=O)c2ccccc2)cc(O)c(O)c1OC.[Na].
What is the InChIKey of CID 87284936?
The InChIKey is RLKHJWGQKCJXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5.Na/c1-19-14-10(8-11(16)13(18)15(14)20-2)12(17)9-6-4-3-5-7-9;/h3-8,16,18H,1-2H3;.
What are the key properties of CID 87284936?
CID 87284936 has a molecular weight of 297.26 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87284936 is sourced from PubChem (CID 87284936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).