methyl 3-[(2-hydroxynaphthalen-1-yl)diazenyl]thiophene-2-carboxylate

C16H12N2O3S — CID 2741407

IUPACmethyl 3-[(2-hydroxynaphthalen-1-yl)diazenyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1/N=N/c1c(O)ccc2ccccc12
InChIInChI=1S/C16H12N2O3S/c1-21-16(20)15-12(8-9-22-15)17-18-14-11-5-3-2-4-10(11)6-7-13(14)19/h2-9,19H,1H3/b18-17+
InChIKeyXNCZQXOSEJHMAT-ISLYRVAYSA-N
MW312.35 g/mol
LogP4.81
Rot. Bonds3

About methyl 3-[(2-hydroxynaphthalen-1-yl)diazenyl]thiophene-2-carboxylate

methyl 3-[(2-hydroxynaphthalen-1-yl)diazenyl]thiophene-2-carboxylate (PubChem CID 2741407) has the molecular formula C16H12N2O3S and a molecular weight of 312.35 g/mol. Its IUPAC name is methyl 3-[(2-hydroxynaphthalen-1-yl)diazenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-hydroxynaphthalen-1-yl)diazenyl]thiophene-2-carboxylate
PubChem CID2741407
Molecular FormulaC16H12N2O3S
Molecular Weight312.35 g/mol
Exact Mass312.06
IUPAC Namemethyl 3-[(2-hydroxynaphthalen-1-yl)diazenyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1/N=N/c1c(O)ccc2ccccc12
InChIInChI=1S/C16H12N2O3S/c1-21-16(20)15-12(8-9-22-15)17-18-14-11-5-3-2-4-10(11)6-7-13(14)19/h2-9,19H,1H3/b18-17+
InChIKeyXNCZQXOSEJHMAT-ISLYRVAYSA-N
XLogP4.81
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-[3-[(2-hydroxynaphthalen-1-yl)diazenyl]thiophen-2-yl]butanoic acid
CID 135433180
methyl 3-[[1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]thiophene-2-carboxylate
CID 3374035
methyl 3-hydroxyphenanthrene-4-carboxylate
CID 89028786
ethane;1-phenyldiazenylnaphthalen-2-ol
CID 136657953
methyl (2R)-2-[[2-[(2-hydroxynaphthalen-1-yl)diazenyl]benzoyl]amino]-3-phenylpropanoate
CID 177378480
ethyl 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-nitrobenzoate
CID 3020408
1-[(2,3,5,6-tetramethyl-4-phenyldiazenylphenyl)diazenyl]naphthalen-2-ol
CID 135977813
sodium;cobalt;bis(1-[(5-ethylsulfonyl-2-hydroxyphenyl)diazenyl]naphthalen-2-ol)
CID 170839898
sodium 5-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 135488958
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonic acid
CID 22117
1-[(1,3-dimethylpyrazol-4-yl)diazenyl]naphthalen-2-ol
CID 136818473
1-[(3-ethyl-4,5-dimethylphenyl)diazenyl]naphthalen-2-ol
CID 136629139

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-hydroxynaphthalen-1-yl)diazenyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2-hydroxynaphthalen-1-yl)diazenyl]thiophene-2-carboxylate (CID 2741407) is methyl 3-[(2-hydroxynaphthalen-1-yl)diazenyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-hydroxynaphthalen-1-yl)diazenyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2-hydroxynaphthalen-1-yl)diazenyl]thiophene-2-carboxylate is COC(=O)c1sccc1/N=N/c1c(O)ccc2ccccc12.
What is the InChIKey of methyl 3-[(2-hydroxynaphthalen-1-yl)diazenyl]thiophene-2-carboxylate?
The InChIKey is XNCZQXOSEJHMAT-ISLYRVAYSA-N. The full InChI is InChI=1S/C16H12N2O3S/c1-21-16(20)15-12(8-9-22-15)17-18-14-11-5-3-2-4-10(11)6-7-13(14)19/h2-9,19H,1H3/b18-17+.
What are the key properties of methyl 3-[(2-hydroxynaphthalen-1-yl)diazenyl]thiophene-2-carboxylate?
methyl 3-[(2-hydroxynaphthalen-1-yl)diazenyl]thiophene-2-carboxylate has a molecular weight of 312.35 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-hydroxynaphthalen-1-yl)diazenyl]thiophene-2-carboxylate is sourced from PubChem (CID 2741407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).