1-[(Z)-(2-bromofluoren-9-ylidene)amino]oxy-3-(tert-butylamino)propan-2-ol;(Z)-but-2-enedioic acid

C24H27BrN2O6 — CID 90679588

IUPAC1-[(Z)-(2-bromofluoren-9-ylidene)amino]oxy-3-(tert-butylamino)propan-2-ol;(Z)-but-2-enedioic acid
SMILESCC(C)(C)NCC(O)CO/N=C1/c2ccccc2-c2ccc(Br)cc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H23BrN2O2.C4H4O4/c1-20(2,3)22-11-14(24)12-25-23-19-17-7-5-4-6-15(17)16-9-8-13(21)10-18(16)19;5-3(6)1-2-4(7)8/h4-10,14,22,24H,11-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b23-19-;2-1-
InChIKeyNSVOTQMTSILHPM-ATGJUJSASA-N
MW519.39 g/mol
LogP3.66
Rot. Bonds7

About 1-[(Z)-(2-bromofluoren-9-ylidene)amino]oxy-3-(tert-butylamino)propan-2-ol;(Z)-but-2-enedioic acid

1-[(Z)-(2-bromofluoren-9-ylidene)amino]oxy-3-(tert-butylamino)propan-2-ol;(Z)-but-2-enedioic acid (PubChem CID 90679588) has the molecular formula C24H27BrN2O6 and a molecular weight of 519.39 g/mol. Its IUPAC name is 1-[(Z)-(2-bromofluoren-9-ylidene)amino]oxy-3-(tert-butylamino)propan-2-ol;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name1-[(Z)-(2-bromofluoren-9-ylidene)amino]oxy-3-(tert-butylamino)propan-2-ol;(Z)-but-2-enedioic acid
PubChem CID90679588
Molecular FormulaC24H27BrN2O6
Molecular Weight519.39 g/mol
Exact Mass518.11
IUPAC Name1-[(Z)-(2-bromofluoren-9-ylidene)amino]oxy-3-(tert-butylamino)propan-2-ol;(Z)-but-2-enedioic acid
SMILESCC(C)(C)NCC(O)CO/N=C1/c2ccccc2-c2ccc(Br)cc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H23BrN2O2.C4H4O4/c1-20(2,3)22-11-14(24)12-25-23-19-17-7-5-4-6-15(17)16-9-8-13(21)10-18(16)19;5-3(6)1-2-4(7)8/h4-10,14,22,24H,11-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b23-19-;2-1-
InChIKeyNSVOTQMTSILHPM-ATGJUJSASA-N
XLogP3.66
TPSA128.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.39
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 1-[(Z)-(2-bromofluoren-9-ylidene)amino]oxy-3-(tert-butylamino)propan-2-ol;(Z)-but-2-enedioic acid?
The IUPAC name of 1-[(Z)-(2-bromofluoren-9-ylidene)amino]oxy-3-(tert-butylamino)propan-2-ol;(Z)-but-2-enedioic acid (CID 90679588) is 1-[(Z)-(2-bromofluoren-9-ylidene)amino]oxy-3-(tert-butylamino)propan-2-ol;(Z)-but-2-enedioic acid.
What is the SMILES notation for 1-[(Z)-(2-bromofluoren-9-ylidene)amino]oxy-3-(tert-butylamino)propan-2-ol;(Z)-but-2-enedioic acid?
The canonical SMILES for 1-[(Z)-(2-bromofluoren-9-ylidene)amino]oxy-3-(tert-butylamino)propan-2-ol;(Z)-but-2-enedioic acid is CC(C)(C)NCC(O)CO/N=C1/c2ccccc2-c2ccc(Br)cc21.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 1-[(Z)-(2-bromofluoren-9-ylidene)amino]oxy-3-(tert-butylamino)propan-2-ol;(Z)-but-2-enedioic acid?
The InChIKey is NSVOTQMTSILHPM-ATGJUJSASA-N. The full InChI is InChI=1S/C20H23BrN2O2.C4H4O4/c1-20(2,3)22-11-14(24)12-25-23-19-17-7-5-4-6-15(17)16-9-8-13(21)10-18(16)19;5-3(6)1-2-4(7)8/h4-10,14,22,24H,11-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b23-19-;2-1-.
What are the key properties of 1-[(Z)-(2-bromofluoren-9-ylidene)amino]oxy-3-(tert-butylamino)propan-2-ol;(Z)-but-2-enedioic acid?
1-[(Z)-(2-bromofluoren-9-ylidene)amino]oxy-3-(tert-butylamino)propan-2-ol;(Z)-but-2-enedioic acid has a molecular weight of 519.39 g/mol, XLogP of 3.66, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(2-bromofluoren-9-ylidene)amino]oxy-3-(tert-butylamino)propan-2-ol;(Z)-but-2-enedioic acid is sourced from PubChem (CID 90679588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).