2-(phenyliminomethyl)cyclopenta[b]naphthalene-1,3-dione

C20H13NO2 — CID 123318899

IUPAC2-(phenyliminomethyl)cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1c2cc3ccccc3cc2C(=O)C1/C=N/c1ccccc1
InChIInChI=1S/C20H13NO2/c22-19-16-10-13-6-4-5-7-14(13)11-17(16)20(23)18(19)12-21-15-8-2-1-3-9-15/h1-12,18H/b21-12+
InChIKeyAGHDYCSPAVJXJB-CIAFOILYSA-N
MW299.33 g/mol
LogP4.24
Rot. Bonds2

About 2-(phenyliminomethyl)cyclopenta[b]naphthalene-1,3-dione

2-(phenyliminomethyl)cyclopenta[b]naphthalene-1,3-dione (PubChem CID 123318899) has the molecular formula C20H13NO2 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-(phenyliminomethyl)cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-(phenyliminomethyl)cyclopenta[b]naphthalene-1,3-dione
PubChem CID123318899
Molecular FormulaC20H13NO2
Molecular Weight299.33 g/mol
Exact Mass299.09
IUPAC Name2-(phenyliminomethyl)cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1c2cc3ccccc3cc2C(=O)C1/C=N/c1ccccc1
InChIInChI=1S/C20H13NO2/c22-19-16-10-13-6-4-5-7-14(13)11-17(16)20(23)18(19)12-21-15-8-2-1-3-9-15/h1-12,18H/b21-12+
InChIKeyAGHDYCSPAVJXJB-CIAFOILYSA-N
XLogP4.24
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1H-Indene-1,3(2H)-dione, 2-[[(2-methylphenyl)imino]phenylmethyl]-
CID 335118
1-[(E)-3-[4-(phenyliminomethyl)phenyl]prop-2-enoyl]anthracene-9,10-dione
CID 72947255
2-Phenylimino-2H-acenaphthylen-1-one
CID 4530276
(e)-2-[3-Methyl-1-(p-tolylimino)butyl]-1h-indene-1,3(2h)-dione
CID 335127
(3E)-2-phenyl-3-(phenylimino)-2,3-dihydro-1H-inden-1-one
CID 3732579
(2,6-Diisopropylphenylimino)acenaphthenone
CID 21908594
Naphtochinolon
CID 129632397
Methyl-1-anthrapyridon
CID 129637932
2-[N-(4-fluorophenyl)-C-phenylcarbonimidoyl]indene-1,3-dione
CID 335116
2-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]indene-1,3-dione
CID 335123
2-[4-(Trifluoromethyl)phenyl]iminoacenaphthylen-1-one
CID 57841601
2-[4-(Fluoromethyl)phenyl]iminoacenaphthylen-1-one
CID 70971029

Frequently Asked Questions

What is the IUPAC name of 2-(phenyliminomethyl)cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-(phenyliminomethyl)cyclopenta[b]naphthalene-1,3-dione (CID 123318899) is 2-(phenyliminomethyl)cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-(phenyliminomethyl)cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-(phenyliminomethyl)cyclopenta[b]naphthalene-1,3-dione is O=C1c2cc3ccccc3cc2C(=O)C1/C=N/c1ccccc1.
What is the InChIKey of 2-(phenyliminomethyl)cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is AGHDYCSPAVJXJB-CIAFOILYSA-N. The full InChI is InChI=1S/C20H13NO2/c22-19-16-10-13-6-4-5-7-14(13)11-17(16)20(23)18(19)12-21-15-8-2-1-3-9-15/h1-12,18H/b21-12+.
What are the key properties of 2-(phenyliminomethyl)cyclopenta[b]naphthalene-1,3-dione?
2-(phenyliminomethyl)cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 299.33 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenyliminomethyl)cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 123318899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).