methyl 4-(3-azidopropylamino)-1,3-dihydroisochromene-4-carboxylate

C14H18N4O3 — CID 107149902

IUPACmethyl 4-(3-azidopropylamino)-1,3-dihydroisochromene-4-carboxylate
SMILESCOC(=O)C1(NCCCN=[N+]=[N-])COCc2ccccc21
InChIInChI=1S/C14H18N4O3/c1-20-13(19)14(16-7-4-8-17-18-15)10-21-9-11-5-2-3-6-12(11)14/h2-3,5-6,16H,4,7-10H2,1H3
InChIKeySSSSWCDTBQWYTE-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.88
Rot. Bonds6

About methyl 4-(3-azidopropylamino)-1,3-dihydroisochromene-4-carboxylate

methyl 4-(3-azidopropylamino)-1,3-dihydroisochromene-4-carboxylate (PubChem CID 107149902) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is methyl 4-(3-azidopropylamino)-1,3-dihydroisochromene-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-azidopropylamino)-1,3-dihydroisochromene-4-carboxylate
PubChem CID107149902
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Namemethyl 4-(3-azidopropylamino)-1,3-dihydroisochromene-4-carboxylate
SMILESCOC(=O)C1(NCCCN=[N+]=[N-])COCc2ccccc21
InChIInChI=1S/C14H18N4O3/c1-20-13(19)14(16-7-4-8-17-18-15)10-21-9-11-5-2-3-6-12(11)14/h2-3,5-6,16H,4,7-10H2,1H3
InChIKeySSSSWCDTBQWYTE-UHFFFAOYSA-N
XLogP1.88
TPSA96.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-(3-azidopropylamino)-1,3-dihydroisochromene-4-carboxylate?
The IUPAC name of methyl 4-(3-azidopropylamino)-1,3-dihydroisochromene-4-carboxylate (CID 107149902) is methyl 4-(3-azidopropylamino)-1,3-dihydroisochromene-4-carboxylate.
What is the SMILES notation for methyl 4-(3-azidopropylamino)-1,3-dihydroisochromene-4-carboxylate?
The canonical SMILES for methyl 4-(3-azidopropylamino)-1,3-dihydroisochromene-4-carboxylate is COC(=O)C1(NCCCN=[N+]=[N-])COCc2ccccc21.
What is the InChIKey of methyl 4-(3-azidopropylamino)-1,3-dihydroisochromene-4-carboxylate?
The InChIKey is SSSSWCDTBQWYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-20-13(19)14(16-7-4-8-17-18-15)10-21-9-11-5-2-3-6-12(11)14/h2-3,5-6,16H,4,7-10H2,1H3.
What are the key properties of methyl 4-(3-azidopropylamino)-1,3-dihydroisochromene-4-carboxylate?
methyl 4-(3-azidopropylamino)-1,3-dihydroisochromene-4-carboxylate has a molecular weight of 290.32 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-azidopropylamino)-1,3-dihydroisochromene-4-carboxylate is sourced from PubChem (CID 107149902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).