(6-carbamimidoyl-5,6-dihydro-1H-isochromen-8-yl) furan-2-carboxylate

C15H14N2O4 — CID 57134696

IUPAC(6-carbamimidoyl-5,6-dihydro-1H-isochromen-8-yl) furan-2-carboxylate
SMILES[H]/N=C(\N)C1C=C(OC(=O)c2ccco2)C2=C(C=COC2)C1
InChIInChI=1S/C15H14N2O4/c16-14(17)10-6-9-3-5-19-8-11(9)13(7-10)21-15(18)12-2-1-4-20-12/h1-5,7,10H,6,8H2,(H3,16,17)
InChIKeyDQIUDOGIIIRKRQ-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.12
Rot. Bonds3

About (6-carbamimidoyl-5,6-dihydro-1H-isochromen-8-yl) furan-2-carboxylate

(6-carbamimidoyl-5,6-dihydro-1H-isochromen-8-yl) furan-2-carboxylate (PubChem CID 57134696) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is (6-carbamimidoyl-5,6-dihydro-1H-isochromen-8-yl) furan-2-carboxylate.

Molecular Properties

Compound Name(6-carbamimidoyl-5,6-dihydro-1H-isochromen-8-yl) furan-2-carboxylate
PubChem CID57134696
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name(6-carbamimidoyl-5,6-dihydro-1H-isochromen-8-yl) furan-2-carboxylate
SMILES[H]/N=C(\N)C1C=C(OC(=O)c2ccco2)C2=C(C=COC2)C1
InChIInChI=1S/C15H14N2O4/c16-14(17)10-6-9-3-5-19-8-11(9)13(7-10)21-15(18)12-2-1-4-20-12/h1-5,7,10H,6,8H2,(H3,16,17)
InChIKeyDQIUDOGIIIRKRQ-UHFFFAOYSA-N
XLogP2.12
TPSA98.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-carbamimidoyl-5,6-dihydro-1H-isochromen-8-yl) furan-2-carboxylate?
The IUPAC name of (6-carbamimidoyl-5,6-dihydro-1H-isochromen-8-yl) furan-2-carboxylate (CID 57134696) is (6-carbamimidoyl-5,6-dihydro-1H-isochromen-8-yl) furan-2-carboxylate.
What is the SMILES notation for (6-carbamimidoyl-5,6-dihydro-1H-isochromen-8-yl) furan-2-carboxylate?
The canonical SMILES for (6-carbamimidoyl-5,6-dihydro-1H-isochromen-8-yl) furan-2-carboxylate is [H]/N=C(\N)C1C=C(OC(=O)c2ccco2)C2=C(C=COC2)C1.
What is the InChIKey of (6-carbamimidoyl-5,6-dihydro-1H-isochromen-8-yl) furan-2-carboxylate?
The InChIKey is DQIUDOGIIIRKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c16-14(17)10-6-9-3-5-19-8-11(9)13(7-10)21-15(18)12-2-1-4-20-12/h1-5,7,10H,6,8H2,(H3,16,17).
What are the key properties of (6-carbamimidoyl-5,6-dihydro-1H-isochromen-8-yl) furan-2-carboxylate?
(6-carbamimidoyl-5,6-dihydro-1H-isochromen-8-yl) furan-2-carboxylate has a molecular weight of 286.29 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-carbamimidoyl-5,6-dihydro-1H-isochromen-8-yl) furan-2-carboxylate is sourced from PubChem (CID 57134696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).