methyl 1-(3-azidopropylamino)-2,3-dihydroindene-1-carboxylate

C14H18N4O2 — CID 66189713

IUPACmethyl 1-(3-azidopropylamino)-2,3-dihydroindene-1-carboxylate
SMILESCOC(=O)C1(NCCCN=[N+]=[N-])CCc2ccccc21
InChIInChI=1S/C14H18N4O2/c1-20-13(19)14(16-9-4-10-17-18-15)8-7-11-5-2-3-6-12(11)14/h2-3,5-6,16H,4,7-10H2,1H3
InChIKeyCFYCAVZUXMLDTC-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.29
Rot. Bonds6

About methyl 1-(3-azidopropylamino)-2,3-dihydroindene-1-carboxylate

methyl 1-(3-azidopropylamino)-2,3-dihydroindene-1-carboxylate (PubChem CID 66189713) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl 1-(3-azidopropylamino)-2,3-dihydroindene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-azidopropylamino)-2,3-dihydroindene-1-carboxylate
PubChem CID66189713
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Namemethyl 1-(3-azidopropylamino)-2,3-dihydroindene-1-carboxylate
SMILESCOC(=O)C1(NCCCN=[N+]=[N-])CCc2ccccc21
InChIInChI=1S/C14H18N4O2/c1-20-13(19)14(16-9-4-10-17-18-15)8-7-11-5-2-3-6-12(11)14/h2-3,5-6,16H,4,7-10H2,1H3
InChIKeyCFYCAVZUXMLDTC-UHFFFAOYSA-N
XLogP2.29
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-azidopropylamino)-2,3-dihydroindene-1-carboxylate?
The IUPAC name of methyl 1-(3-azidopropylamino)-2,3-dihydroindene-1-carboxylate (CID 66189713) is methyl 1-(3-azidopropylamino)-2,3-dihydroindene-1-carboxylate.
What is the SMILES notation for methyl 1-(3-azidopropylamino)-2,3-dihydroindene-1-carboxylate?
The canonical SMILES for methyl 1-(3-azidopropylamino)-2,3-dihydroindene-1-carboxylate is COC(=O)C1(NCCCN=[N+]=[N-])CCc2ccccc21.
What is the InChIKey of methyl 1-(3-azidopropylamino)-2,3-dihydroindene-1-carboxylate?
The InChIKey is CFYCAVZUXMLDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-20-13(19)14(16-9-4-10-17-18-15)8-7-11-5-2-3-6-12(11)14/h2-3,5-6,16H,4,7-10H2,1H3.
What are the key properties of methyl 1-(3-azidopropylamino)-2,3-dihydroindene-1-carboxylate?
methyl 1-(3-azidopropylamino)-2,3-dihydroindene-1-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-azidopropylamino)-2,3-dihydroindene-1-carboxylate is sourced from PubChem (CID 66189713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).