(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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Related Compounds

(6Z)-6-[(3-methylphenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one
CID 92525608
(6E)-6-[(3-fluorophenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one
CID 5469394
(6E)-6-[(4-fluorophenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one
CID 5396603
(2E,6Z)-2,6-bis[[3-(diethylamino)phenyl]methylidene]cyclohexan-1-one
CID 22824360
benzaldehyde;(2E)-2-benzylidene-3,4-dihydronaphthalen-1-one;3,4-dihydro-2H-naphthalen-1-one
CID 158089765
(2E)-2-(naphthalen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 5378199
(2E)-2-[(4-hydroxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 5468147
(6E)-6-(1,3-thiazol-5-ylmethylidene)-8,9-dihydro-7H-benzo[7]annulen-5-one
CID 166225079
(2E)-2-[(3,5-dibromophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 163907659
(2S)-2-[3-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]propanoic acid
CID 52794130
(6E)-2,6-dibenzylidenecyclohexan-1-one
CID 1240877
(2Z)-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 6159604

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).