methyl 4-(acetamidomethyl)-3-azidobenzoate

C11H12N4O3 — CID 123335878

IUPACmethyl 4-(acetamidomethyl)-3-azidobenzoate
SMILESCOC(=O)c1ccc(CNC(C)=O)c(N=[N+]=[N-])c1
InChIInChI=1S/C11H12N4O3/c1-7(16)13-6-9-4-3-8(11(17)18-2)5-10(9)14-15-12/h3-5H,6H2,1-2H3,(H,13,16)
InChIKeyBRZVPDIYNXDYFQ-UHFFFAOYSA-N
MW248.24 g/mol
LogP2.05
Rot. Bonds4

About methyl 4-(acetamidomethyl)-3-azidobenzoate

methyl 4-(acetamidomethyl)-3-azidobenzoate (PubChem CID 123335878) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is methyl 4-(acetamidomethyl)-3-azidobenzoate.

Molecular Properties

Compound Namemethyl 4-(acetamidomethyl)-3-azidobenzoate
PubChem CID123335878
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Namemethyl 4-(acetamidomethyl)-3-azidobenzoate
SMILESCOC(=O)c1ccc(CNC(C)=O)c(N=[N+]=[N-])c1
InChIInChI=1S/C11H12N4O3/c1-7(16)13-6-9-4-3-8(11(17)18-2)5-10(9)14-15-12/h3-5H,6H2,1-2H3,(H,13,16)
InChIKeyBRZVPDIYNXDYFQ-UHFFFAOYSA-N
XLogP2.05
TPSA104.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-azido-4-hydroxybenzoate
CID 62706001
methane;methyl 3-azido-4-methylbenzoate
CID 167548243
methyl 3-azido-4-chlorobenzoate
CID 71512911
methyl 3-azido-4-(2-methoxyanilino)benzoate
CID 169326171
methyl 3-(acetamidomethyl)benzoate
CID 20717921
ethyl 4-azido-3-methylbenzoate
CID 122215980
benzyl N-[2-(2-azido-4-carbonochloridoylphenyl)ethyl]carbamate
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methyl 3,4-bis(methylideneamino)benzoate
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methyl 4-[(2-azidobenzoyl)amino]benzoate
CID 102433026
methyl 4-azido-3,5-dibromobenzoate
CID 15005123
3-azido-4-hydroxy-N-methoxy-N-methylbenzamide
CID 155204410
methyl 3-[[4-(acetamidomethyl)benzoyl]amino]-4-methylbenzoate
CID 17439157

Frequently Asked Questions

What is the IUPAC name of methyl 4-(acetamidomethyl)-3-azidobenzoate?
The IUPAC name of methyl 4-(acetamidomethyl)-3-azidobenzoate (CID 123335878) is methyl 4-(acetamidomethyl)-3-azidobenzoate.
What is the SMILES notation for methyl 4-(acetamidomethyl)-3-azidobenzoate?
The canonical SMILES for methyl 4-(acetamidomethyl)-3-azidobenzoate is COC(=O)c1ccc(CNC(C)=O)c(N=[N+]=[N-])c1.
What is the InChIKey of methyl 4-(acetamidomethyl)-3-azidobenzoate?
The InChIKey is BRZVPDIYNXDYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-7(16)13-6-9-4-3-8(11(17)18-2)5-10(9)14-15-12/h3-5H,6H2,1-2H3,(H,13,16).
What are the key properties of methyl 4-(acetamidomethyl)-3-azidobenzoate?
methyl 4-(acetamidomethyl)-3-azidobenzoate has a molecular weight of 248.24 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(acetamidomethyl)-3-azidobenzoate is sourced from PubChem (CID 123335878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).