methyl 4-(azidomethyl)naphthalene-1-carboxylate

C13H11N3O2 — CID 20763045

IUPACmethyl 4-(azidomethyl)naphthalene-1-carboxylate
SMILESCOC(=O)c1ccc(CN=[N+]=[N-])c2ccccc12
InChIInChI=1S/C13H11N3O2/c1-18-13(17)12-7-6-9(8-15-16-14)10-4-2-3-5-11(10)12/h2-7H,8H2,1H3
InChIKeyYVJBZNAKQINOPN-UHFFFAOYSA-N
MW241.25 g/mol
LogP3.44
Rot. Bonds3

About methyl 4-(azidomethyl)naphthalene-1-carboxylate

methyl 4-(azidomethyl)naphthalene-1-carboxylate (PubChem CID 20763045) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is methyl 4-(azidomethyl)naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(azidomethyl)naphthalene-1-carboxylate
PubChem CID20763045
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Namemethyl 4-(azidomethyl)naphthalene-1-carboxylate
SMILESCOC(=O)c1ccc(CN=[N+]=[N-])c2ccccc12
InChIInChI=1S/C13H11N3O2/c1-18-13(17)12-7-6-9(8-15-16-14)10-4-2-3-5-11(10)12/h2-7H,8H2,1H3
InChIKeyYVJBZNAKQINOPN-UHFFFAOYSA-N
XLogP3.44
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(aminomethyl)naphthalene-1-carboxylate;hydrochloride
CID 67187321
methyl 3-(azidomethyl)-2,6-difluorobenzoate
CID 155573746
methyl 2-[2-(azidomethyl)pyrrol-1-yl]benzoate
CID 10264374
dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid
CID 162019069
methyl 2-[[3-(azidomethyl)-4-fluorophenyl]methyl]benzoate
CID 57006779
methyl 4-hydroxynaphthalene-1-carboxylate
CID 22171384
methyl 2-(2-azidoethoxymethyl)benzoate
CID 170346138
methyl 5-(azidomethyl)-4-phenylpyrimidine-2-carboxylate
CID 156842888
methyl 4-[[1-[2-[(4-methoxycarbonylnaphthalen-1-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-1-carboxylate
CID 177253515
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
2-(azidomethyl)benzoyl chloride
CID 11171565
methyl 4-formylnaphthalene-1-carboxylate
CID 10330854

Frequently Asked Questions

What is the IUPAC name of methyl 4-(azidomethyl)naphthalene-1-carboxylate?
The IUPAC name of methyl 4-(azidomethyl)naphthalene-1-carboxylate (CID 20763045) is methyl 4-(azidomethyl)naphthalene-1-carboxylate.
What is the SMILES notation for methyl 4-(azidomethyl)naphthalene-1-carboxylate?
The canonical SMILES for methyl 4-(azidomethyl)naphthalene-1-carboxylate is COC(=O)c1ccc(CN=[N+]=[N-])c2ccccc12.
What is the InChIKey of methyl 4-(azidomethyl)naphthalene-1-carboxylate?
The InChIKey is YVJBZNAKQINOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c1-18-13(17)12-7-6-9(8-15-16-14)10-4-2-3-5-11(10)12/h2-7H,8H2,1H3.
What are the key properties of methyl 4-(azidomethyl)naphthalene-1-carboxylate?
methyl 4-(azidomethyl)naphthalene-1-carboxylate has a molecular weight of 241.25 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(azidomethyl)naphthalene-1-carboxylate is sourced from PubChem (CID 20763045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).