[[(2,5-dihydroxypyrrol-1-yl)oxy-(9H-fluoren-9-ylmethoxy)methylidene]amino] N-methylcarbamate

C21H19N3O6 — CID 90686258

IUPAC[[(2,5-dihydroxypyrrol-1-yl)oxy-(9H-fluoren-9-ylmethoxy)methylidene]amino] N-methylcarbamate
SMILESCNC(=O)ON=C(OCC1c2ccccc2-c2ccccc21)On1c(O)ccc1O
InChIInChI=1S/C21H19N3O6/c1-22-20(27)29-23-21(30-24-18(25)10-11-19(24)26)28-12-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-11,17,25-26H,12H2,1H3,(H,22,27)
InChIKeyGERHTBKZBZMQOS-UHFFFAOYSA-N
MW409.40 g/mol
LogP2.78
Rot. Bonds4

About [[(2,5-dihydroxypyrrol-1-yl)oxy-(9H-fluoren-9-ylmethoxy)methylidene]amino] N-methylcarbamate

[[(2,5-dihydroxypyrrol-1-yl)oxy-(9H-fluoren-9-ylmethoxy)methylidene]amino] N-methylcarbamate (PubChem CID 90686258) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is [[(2,5-dihydroxypyrrol-1-yl)oxy-(9H-fluoren-9-ylmethoxy)methylidene]amino] N-methylcarbamate.

Molecular Properties

Compound Name[[(2,5-dihydroxypyrrol-1-yl)oxy-(9H-fluoren-9-ylmethoxy)methylidene]amino] N-methylcarbamate
PubChem CID90686258
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Name[[(2,5-dihydroxypyrrol-1-yl)oxy-(9H-fluoren-9-ylmethoxy)methylidene]amino] N-methylcarbamate
SMILESCNC(=O)ON=C(OCC1c2ccccc2-c2ccccc21)On1c(O)ccc1O
InChIInChI=1S/C21H19N3O6/c1-22-20(27)29-23-21(30-24-18(25)10-11-19(24)26)28-12-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-11,17,25-26H,12H2,1H3,(H,22,27)
InChIKeyGERHTBKZBZMQOS-UHFFFAOYSA-N
XLogP2.78
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(2,5-dihydroxypyrrol-1-yl)oxy-(9H-fluoren-9-ylmethoxy)methylidene]amino] N-methylcarbamate?
The IUPAC name of [[(2,5-dihydroxypyrrol-1-yl)oxy-(9H-fluoren-9-ylmethoxy)methylidene]amino] N-methylcarbamate (CID 90686258) is [[(2,5-dihydroxypyrrol-1-yl)oxy-(9H-fluoren-9-ylmethoxy)methylidene]amino] N-methylcarbamate.
What is the SMILES notation for [[(2,5-dihydroxypyrrol-1-yl)oxy-(9H-fluoren-9-ylmethoxy)methylidene]amino] N-methylcarbamate?
The canonical SMILES for [[(2,5-dihydroxypyrrol-1-yl)oxy-(9H-fluoren-9-ylmethoxy)methylidene]amino] N-methylcarbamate is CNC(=O)ON=C(OCC1c2ccccc2-c2ccccc21)On1c(O)ccc1O.
What is the InChIKey of [[(2,5-dihydroxypyrrol-1-yl)oxy-(9H-fluoren-9-ylmethoxy)methylidene]amino] N-methylcarbamate?
The InChIKey is GERHTBKZBZMQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-22-20(27)29-23-21(30-24-18(25)10-11-19(24)26)28-12-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-11,17,25-26H,12H2,1H3,(H,22,27).
What are the key properties of [[(2,5-dihydroxypyrrol-1-yl)oxy-(9H-fluoren-9-ylmethoxy)methylidene]amino] N-methylcarbamate?
[[(2,5-dihydroxypyrrol-1-yl)oxy-(9H-fluoren-9-ylmethoxy)methylidene]amino] N-methylcarbamate has a molecular weight of 409.40 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2,5-dihydroxypyrrol-1-yl)oxy-(9H-fluoren-9-ylmethoxy)methylidene]amino] N-methylcarbamate is sourced from PubChem (CID 90686258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).