1-benzofuran-4-amine;6,7-dihydro-5H-1-benzofuran-4-one;(NZ)-N-(6,7-dihydro-5H-1-benzofuran-4-ylidene)hydroxylamine;methanol

C25H28N2O6 — CID 172949519

IUPAC1-benzofuran-4-amine;6,7-dihydro-5H-1-benzofuran-4-one;(NZ)-N-(6,7-dihydro-5H-1-benzofuran-4-ylidene)hydroxylamine;methanol
SMILESCO.Nc1cccc2occc12.O/N=C1/CCCc2occc21.O=C1CCCc2occc21
InChIInChI=1S/C8H9NO2.C8H7NO.C8H8O2.CH4O/c10-9-7-2-1-3-8-6(7)4-5-11-8;2*9-7-2-1-3-8-6(7)4-5-10-8;1-2/h4-5,10H,1-3H2;1-5H,9H2;4-5H,1-3H2;2H,1H3/b9-7-;;;
InChIKeyDIDKZXYZJPTLCQ-AXXLBGQXSA-N
MW452.51 g/mol
LogP5.22
Rot. Bonds

About 1-benzofuran-4-amine;6,7-dihydro-5H-1-benzofuran-4-one;(NZ)-N-(6,7-dihydro-5H-1-benzofuran-4-ylidene)hydroxylamine;methanol

1-benzofuran-4-amine;6,7-dihydro-5H-1-benzofuran-4-one;(NZ)-N-(6,7-dihydro-5H-1-benzofuran-4-ylidene)hydroxylamine;methanol (PubChem CID 172949519) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is 1-benzofuran-4-amine;6,7-dihydro-5H-1-benzofuran-4-one;(NZ)-N-(6,7-dihydro-5H-1-benzofuran-4-ylidene)hydroxylamine;methanol.

Molecular Properties

Compound Name1-benzofuran-4-amine;6,7-dihydro-5H-1-benzofuran-4-one;(NZ)-N-(6,7-dihydro-5H-1-benzofuran-4-ylidene)hydroxylamine;methanol
PubChem CID172949519
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name1-benzofuran-4-amine;6,7-dihydro-5H-1-benzofuran-4-one;(NZ)-N-(6,7-dihydro-5H-1-benzofuran-4-ylidene)hydroxylamine;methanol
SMILESCO.Nc1cccc2occc12.O/N=C1/CCCc2occc21.O=C1CCCc2occc21
InChIInChI=1S/C8H9NO2.C8H7NO.C8H8O2.CH4O/c10-9-7-2-1-3-8-6(7)4-5-11-8;2*9-7-2-1-3-8-6(7)4-5-10-8;1-2/h4-5,10H,1-3H2;1-5H,9H2;4-5H,1-3H2;2H,1H3/b9-7-;;;
InChIKeyDIDKZXYZJPTLCQ-AXXLBGQXSA-N
XLogP5.22
TPSA135.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-benzofuran-4-amine;6,7-dihydro-5H-1-benzofuran-4-one;(NZ)-N-(6,7-dihydro-5H-1-benzofuran-4-ylidene)hydroxylamine;methanol with MolForge

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Related Compounds

6,7-dihydro-5H-1-benzofuran-4-one;ethane
CID 91171294
1-benzofuran-4-amine;1-benzofuran-4-ol
CID 158607409
2-deuterio-6,7-dihydro-5H-1-benzofuran-4-one
CID 164674450
(6,7-dihydro-5H-1-benzofuran-4-ylideneamino) cyclopropanecarboxylate
CID 1477741
2-(6,7-dihydro-5H-1-benzofuran-4-ylideneamino)benzenesulfonate
CID 138110961
2-hydroxyiminocyclododecan-1-one
CID 6831868
2-hydroxyiminocyclononan-1-one
CID 146812395
4-amino-2-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)isoindole-1,3-dione
CID 115466124
N-[5-(2-methylsulfonylethoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine
CID 77067781
6,7-dihydro-5H-furo[2,3-c]pyridin-4-one
CID 13365221
(NZ)-N-(2-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene)hydroxylamine;2-methylpropane
CID 155577913
(NE)-N-(6-amino-5-fluoro-3,4-dihydro-2H-naphthalen-1-ylidene)hydroxylamine
CID 59862340

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-4-amine;6,7-dihydro-5H-1-benzofuran-4-one;(NZ)-N-(6,7-dihydro-5H-1-benzofuran-4-ylidene)hydroxylamine;methanol?
The IUPAC name of 1-benzofuran-4-amine;6,7-dihydro-5H-1-benzofuran-4-one;(NZ)-N-(6,7-dihydro-5H-1-benzofuran-4-ylidene)hydroxylamine;methanol (CID 172949519) is 1-benzofuran-4-amine;6,7-dihydro-5H-1-benzofuran-4-one;(NZ)-N-(6,7-dihydro-5H-1-benzofuran-4-ylidene)hydroxylamine;methanol.
What is the SMILES notation for 1-benzofuran-4-amine;6,7-dihydro-5H-1-benzofuran-4-one;(NZ)-N-(6,7-dihydro-5H-1-benzofuran-4-ylidene)hydroxylamine;methanol?
The canonical SMILES for 1-benzofuran-4-amine;6,7-dihydro-5H-1-benzofuran-4-one;(NZ)-N-(6,7-dihydro-5H-1-benzofuran-4-ylidene)hydroxylamine;methanol is CO.Nc1cccc2occc12.O/N=C1/CCCc2occc21.O=C1CCCc2occc21.
What is the InChIKey of 1-benzofuran-4-amine;6,7-dihydro-5H-1-benzofuran-4-one;(NZ)-N-(6,7-dihydro-5H-1-benzofuran-4-ylidene)hydroxylamine;methanol?
The InChIKey is DIDKZXYZJPTLCQ-AXXLBGQXSA-N. The full InChI is InChI=1S/C8H9NO2.C8H7NO.C8H8O2.CH4O/c10-9-7-2-1-3-8-6(7)4-5-11-8;2*9-7-2-1-3-8-6(7)4-5-10-8;1-2/h4-5,10H,1-3H2;1-5H,9H2;4-5H,1-3H2;2H,1H3/b9-7-;;;.
What are the key properties of 1-benzofuran-4-amine;6,7-dihydro-5H-1-benzofuran-4-one;(NZ)-N-(6,7-dihydro-5H-1-benzofuran-4-ylidene)hydroxylamine;methanol?
1-benzofuran-4-amine;6,7-dihydro-5H-1-benzofuran-4-one;(NZ)-N-(6,7-dihydro-5H-1-benzofuran-4-ylidene)hydroxylamine;methanol has a molecular weight of 452.51 g/mol, XLogP of 5.22, 0 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-4-amine;6,7-dihydro-5H-1-benzofuran-4-one;(NZ)-N-(6,7-dihydro-5H-1-benzofuran-4-ylidene)hydroxylamine;methanol is sourced from PubChem (CID 172949519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).