pentyl 4-azidobenzoate

C12H15N3O2 — CID 141242648

IUPACpentyl 4-azidobenzoate
SMILESCCCCCOC(=O)c1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C12H15N3O2/c1-2-3-4-9-17-12(16)10-5-7-11(8-6-10)14-15-13/h5-8H,2-4,9H2,1H3
InChIKeyQFPKWBYRETXPHK-UHFFFAOYSA-N
MW233.27 g/mol
LogP3.98
Rot. Bonds6

About pentyl 4-azidobenzoate

pentyl 4-azidobenzoate (PubChem CID 141242648) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is pentyl 4-azidobenzoate.

Molecular Properties

Compound Namepentyl 4-azidobenzoate
PubChem CID141242648
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Namepentyl 4-azidobenzoate
SMILESCCCCCOC(=O)c1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C12H15N3O2/c1-2-3-4-9-17-12(16)10-5-7-11(8-6-10)14-15-13/h5-8H,2-4,9H2,1H3
InChIKeyQFPKWBYRETXPHK-UHFFFAOYSA-N
XLogP3.98
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

decyl 4-azidobenzoate
CID 141242646
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
pentyl 4-isocyanatobenzoate
CID 169354455
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
pentyl 4-[(1-amino-2-chloroethylidene)amino]benzoate
CID 169368034
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
tridecyl 4-tert-butylbenzoate
CID 91724016
2-(2-hydroxyethoxy)ethyl 4-azidobenzoate
CID 171737111
4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate
CID 102178848
methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate
CID 158882283
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354

Frequently Asked Questions

What is the IUPAC name of pentyl 4-azidobenzoate?
The IUPAC name of pentyl 4-azidobenzoate (CID 141242648) is pentyl 4-azidobenzoate.
What is the SMILES notation for pentyl 4-azidobenzoate?
The canonical SMILES for pentyl 4-azidobenzoate is CCCCCOC(=O)c1ccc(N=[N+]=[N-])cc1.
What is the InChIKey of pentyl 4-azidobenzoate?
The InChIKey is QFPKWBYRETXPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-2-3-4-9-17-12(16)10-5-7-11(8-6-10)14-15-13/h5-8H,2-4,9H2,1H3.
What are the key properties of pentyl 4-azidobenzoate?
pentyl 4-azidobenzoate has a molecular weight of 233.27 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-azidobenzoate is sourced from PubChem (CID 141242648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).