(6E)-6-[[3-[hydroxy(oxido)amino]phenyl]methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one

C18H16NO3- — CID 20832285

IUPAC(6E)-6-[[3-[hydroxy(oxido)amino]phenyl]methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one
SMILESO=C1/C(=C/c2cccc(N([O-])O)c2)CCCc2ccccc21
InChIInChI=1S/C18H16NO3/c20-18-15(8-4-7-14-6-1-2-10-17(14)18)11-13-5-3-9-16(12-13)19(21)22/h1-3,5-6,9-12,21H,4,7-8H2/q-1/b15-11+
InChIKeyWKBCEMZGJBQBTK-RVDMUPIBSA-N
MW294.33 g/mol
LogP3.98
Rot. Bonds2

About (6E)-6-[[3-[hydroxy(oxido)amino]phenyl]methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one

(6E)-6-[[3-[hydroxy(oxido)amino]phenyl]methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one (PubChem CID 20832285) has the molecular formula C18H16NO3- and a molecular weight of 294.33 g/mol. Its IUPAC name is (6E)-6-[[3-[hydroxy(oxido)amino]phenyl]methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one.

Molecular Properties

Compound Name(6E)-6-[[3-[hydroxy(oxido)amino]phenyl]methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one
PubChem CID20832285
Molecular FormulaC18H16NO3-
Molecular Weight294.33 g/mol
Exact Mass294.11
IUPAC Name(6E)-6-[[3-[hydroxy(oxido)amino]phenyl]methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one
SMILESO=C1/C(=C/c2cccc(N([O-])O)c2)CCCc2ccccc21
InChIInChI=1S/C18H16NO3/c20-18-15(8-4-7-14-6-1-2-10-17(14)18)11-13-5-3-9-16(12-13)19(21)22/h1-3,5-6,9-12,21H,4,7-8H2/q-1/b15-11+
InChIKeyWKBCEMZGJBQBTK-RVDMUPIBSA-N
XLogP3.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (6E)-6-[[3-[hydroxy(oxido)amino]phenyl]methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one?
The IUPAC name of (6E)-6-[[3-[hydroxy(oxido)amino]phenyl]methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one (CID 20832285) is (6E)-6-[[3-[hydroxy(oxido)amino]phenyl]methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one.
What is the SMILES notation for (6E)-6-[[3-[hydroxy(oxido)amino]phenyl]methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one?
The canonical SMILES for (6E)-6-[[3-[hydroxy(oxido)amino]phenyl]methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one is O=C1/C(=C/c2cccc(N([O-])O)c2)CCCc2ccccc21.
What is the InChIKey of (6E)-6-[[3-[hydroxy(oxido)amino]phenyl]methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one?
The InChIKey is WKBCEMZGJBQBTK-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H16NO3/c20-18-15(8-4-7-14-6-1-2-10-17(14)18)11-13-5-3-9-16(12-13)19(21)22/h1-3,5-6,9-12,21H,4,7-8H2/q-1/b15-11+.
What are the key properties of (6E)-6-[[3-[hydroxy(oxido)amino]phenyl]methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one?
(6E)-6-[[3-[hydroxy(oxido)amino]phenyl]methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one has a molecular weight of 294.33 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[[3-[hydroxy(oxido)amino]phenyl]methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one is sourced from PubChem (CID 20832285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).