methyl 4-cyanatobenzoate

C9H7NO3 — CID 54315897

IUPACmethyl 4-cyanatobenzoate
SMILESCOC(=O)c1ccc(OC#N)cc1
InChIInChI=1S/C9H7NO3/c1-12-9(11)7-2-4-8(5-3-7)13-6-10/h2-5H,1H3
InChIKeySODPLIPUBHWQPC-UHFFFAOYSA-N
MW177.16 g/mol
LogP1.33
Rot. Bonds2

About methyl 4-cyanatobenzoate

methyl 4-cyanatobenzoate (PubChem CID 54315897) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is methyl 4-cyanatobenzoate.

Molecular Properties

Compound Namemethyl 4-cyanatobenzoate
PubChem CID54315897
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Namemethyl 4-cyanatobenzoate
SMILESCOC(=O)c1ccc(OC#N)cc1
InChIInChI=1S/C9H7NO3/c1-12-9(11)7-2-4-8(5-3-7)13-6-10/h2-5H,1H3
InChIKeySODPLIPUBHWQPC-UHFFFAOYSA-N
XLogP1.33
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[4-(4-cyanatobenzoyl)oxyphenyl] 4-cyanatobenzoate
CID 23373872
(2-methoxy-2-oxoethyl) 4-cyanatobenzoate
CID 58566933
methyl 4-[cyano(fluoro)methoxy]benzoate
CID 168787298
methyl 4-octa-1,3,5,7-tetraynoxybenzoate
CID 58627149
bis(4-methoxycarbonylphenyl) oxalate
CID 70400946
[4-[4-(4-cyanatobenzoyl)oxybenzoyl]oxyphenyl]boronic acid
CID 140945654
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
methyl 4-methoxycarbonyloxybenzoate
CID 584598
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-(1-cyanopropoxy)benzoate
CID 65019391
methyl 4-[2-cyano-3-(4-methoxycarbonylphenoxy)phenoxy]benzoate
CID 167528549
methyl 4-sulfanylbenzoate;hydrochloride
CID 162200366

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyanatobenzoate?
The IUPAC name of methyl 4-cyanatobenzoate (CID 54315897) is methyl 4-cyanatobenzoate.
What is the SMILES notation for methyl 4-cyanatobenzoate?
The canonical SMILES for methyl 4-cyanatobenzoate is COC(=O)c1ccc(OC#N)cc1.
What is the InChIKey of methyl 4-cyanatobenzoate?
The InChIKey is SODPLIPUBHWQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c1-12-9(11)7-2-4-8(5-3-7)13-6-10/h2-5H,1H3.
What are the key properties of methyl 4-cyanatobenzoate?
methyl 4-cyanatobenzoate has a molecular weight of 177.16 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyanatobenzoate is sourced from PubChem (CID 54315897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).