azidomethyl 3-(azidomethyl)-2-methylbenzoate

C10H10N6O2 — CID 174928124

IUPACazidomethyl 3-(azidomethyl)-2-methylbenzoate
SMILESCc1c(CN=[N+]=[N-])cccc1C(=O)OCN=[N+]=[N-]
InChIInChI=1S/C10H10N6O2/c1-7-8(5-13-15-11)3-2-4-9(7)10(17)18-6-14-16-12/h2-4H,5-6H2,1H3
InChIKeySSNLLRFZGYFHEH-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.23
Rot. Bonds5

About azidomethyl 3-(azidomethyl)-2-methylbenzoate

azidomethyl 3-(azidomethyl)-2-methylbenzoate (PubChem CID 174928124) has the molecular formula C10H10N6O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is azidomethyl 3-(azidomethyl)-2-methylbenzoate.

Molecular Properties

Compound Nameazidomethyl 3-(azidomethyl)-2-methylbenzoate
PubChem CID174928124
Molecular FormulaC10H10N6O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Nameazidomethyl 3-(azidomethyl)-2-methylbenzoate
SMILESCc1c(CN=[N+]=[N-])cccc1C(=O)OCN=[N+]=[N-]
InChIInChI=1S/C10H10N6O2/c1-7-8(5-13-15-11)3-2-4-9(7)10(17)18-6-14-16-12/h2-4H,5-6H2,1H3
InChIKeySSNLLRFZGYFHEH-UHFFFAOYSA-N
XLogP3.23
TPSA123.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 53.23
H-Bond Donors ≤ 50
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

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2-[2-(azidomethyl)phenyl]benzoic acid
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CID 174537569
methyl 4-(azidomethyl)naphthalene-1-carboxylate
CID 20763045
methyl 2-[[3-(azidomethyl)-4-fluorophenyl]methyl]benzoate
CID 57006779
ethyl 2-(2-carbonazidoylphenyl)benzoate
CID 24938767
ethyl 2-[2-(azidomethyl)-3-fluorophenyl]-3-oxoprop-2-enoate
CID 141236450
methyl 3-(4-azido-1,2-dihydroxybutyl)-2-methylbenzoate
CID 171880038
azidomethyl hydrogen carbonate
CID 150627591
1-(azidomethyl)-2-methoxybenzene
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aminomethyl 2,3-dimethylbenzoate
CID 66871801
methyl 2-(2-azidoethoxymethyl)benzoate
CID 170346138

Frequently Asked Questions

What is the IUPAC name of azidomethyl 3-(azidomethyl)-2-methylbenzoate?
The IUPAC name of azidomethyl 3-(azidomethyl)-2-methylbenzoate (CID 174928124) is azidomethyl 3-(azidomethyl)-2-methylbenzoate.
What is the SMILES notation for azidomethyl 3-(azidomethyl)-2-methylbenzoate?
The canonical SMILES for azidomethyl 3-(azidomethyl)-2-methylbenzoate is Cc1c(CN=[N+]=[N-])cccc1C(=O)OCN=[N+]=[N-].
What is the InChIKey of azidomethyl 3-(azidomethyl)-2-methylbenzoate?
The InChIKey is SSNLLRFZGYFHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6O2/c1-7-8(5-13-15-11)3-2-4-9(7)10(17)18-6-14-16-12/h2-4H,5-6H2,1H3.
What are the key properties of azidomethyl 3-(azidomethyl)-2-methylbenzoate?
azidomethyl 3-(azidomethyl)-2-methylbenzoate has a molecular weight of 246.23 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azidomethyl 3-(azidomethyl)-2-methylbenzoate is sourced from PubChem (CID 174928124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).