CID 136961636

C14H12N3O3Se — CID 136961636

IUPAC—
SMILESOc1cc(/C=N/N/C([Se])=N/c2ccccc2)cc(O)c1O
InChIInChI=1S/C14H12N3O3Se/c18-11-6-9(7-12(19)13(11)20)8-15-17-14(21)16-10-4-2-1-3-5-10/h1-8,18-20H,(H,16,17)/b15-8+
InChIKeyUAHNNXCAAHKLPH-OVCLIPMQSA-N
MW349.23 g/mol
LogP1.58
Rot. Bonds3

About CID 136961636

CID 136961636 (PubChem CID 136961636) has the molecular formula C14H12N3O3Se and a molecular weight of 349.23 g/mol.

Molecular Properties

Compound NameCID 136961636
PubChem CID136961636
Molecular FormulaC14H12N3O3Se
Molecular Weight349.23 g/mol
Exact Mass350.00
IUPAC Name—
SMILESOc1cc(/C=N/N/C([Se])=N/c2ccccc2)cc(O)c1O
InChIInChI=1S/C14H12N3O3Se/c18-11-6-9(7-12(19)13(11)20)8-15-17-14(21)16-10-4-2-1-3-5-10/h1-8,18-20H,(H,16,17)/b15-8+
InChIKeyUAHNNXCAAHKLPH-OVCLIPMQSA-N
XLogP1.58
TPSA97.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-[(3-methylphenyl)hydrazinylidene]methyl]benzene-1,2,3-triol
CID 135679290
N-(3,4-dihydroxybenzylidene)aniline
CID 135703148
2,4-Dihydroxybenzaldehyde phenylhydrazone
CID 135747344
1-phenyl-3-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]thiourea
CID 136961633
CID 136961634
CID 136961634
CID 136961635
CID 136961635
CID 136961638
CID 136961638
CID 136961639
CID 136961639
CID 136961640
CID 136961640
4-[(4-Hydroxyphenyl)iminomethyl]benzene-1,2,3-triol
CID 135839389
4-[(E)-(2-hydroxyphenyl)iminomethyl]benzene-1,2,3-triol
CID 135839393
4-[(3-Fluoro-4-methylphenyl)iminomethyl]benzene-1,2,3-triol
CID 2449846

Frequently Asked Questions

What is the IUPAC name of CID 136961636?
The IUPAC name of CID 136961636 (CID 136961636) is not available.
What is the SMILES notation for CID 136961636?
The canonical SMILES for CID 136961636 is Oc1cc(/C=N/N/C([Se])=N/c2ccccc2)cc(O)c1O.
What is the InChIKey of CID 136961636?
The InChIKey is UAHNNXCAAHKLPH-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H12N3O3Se/c18-11-6-9(7-12(19)13(11)20)8-15-17-14(21)16-10-4-2-1-3-5-10/h1-8,18-20H,(H,16,17)/b15-8+.
What are the key properties of CID 136961636?
CID 136961636 has a molecular weight of 349.23 g/mol, XLogP of 1.58, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136961636 is sourced from PubChem (CID 136961636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).