2-(2,9-dimethyl-1,10-phenanthrolin-5-yl)-2-oxoacetaldehyde

C16H12N2O2 — CID 174910576

IUPAC2-(2,9-dimethyl-1,10-phenanthrolin-5-yl)-2-oxoacetaldehyde
SMILESCc1ccc2cc(C(=O)C=O)c3ccc(C)nc3c2n1
InChIInChI=1S/C16H12N2O2/c1-9-3-5-11-7-13(14(20)8-19)12-6-4-10(2)18-16(12)15(11)17-9/h3-8H,1-2H3
InChIKeyBVTHGMJKTJLWCQ-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.78
Rot. Bonds2

About 2-(2,9-dimethyl-1,10-phenanthrolin-5-yl)-2-oxoacetaldehyde

2-(2,9-dimethyl-1,10-phenanthrolin-5-yl)-2-oxoacetaldehyde (PubChem CID 174910576) has the molecular formula C16H12N2O2 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-(2,9-dimethyl-1,10-phenanthrolin-5-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(2,9-dimethyl-1,10-phenanthrolin-5-yl)-2-oxoacetaldehyde
PubChem CID174910576
Molecular FormulaC16H12N2O2
Molecular Weight264.28 g/mol
Exact Mass264.09
IUPAC Name2-(2,9-dimethyl-1,10-phenanthrolin-5-yl)-2-oxoacetaldehyde
SMILESCc1ccc2cc(C(=O)C=O)c3ccc(C)nc3c2n1
InChIInChI=1S/C16H12N2O2/c1-9-3-5-11-7-13(14(20)8-19)12-6-4-10(2)18-16(12)15(11)17-9/h3-8H,1-2H3
InChIKeyBVTHGMJKTJLWCQ-UHFFFAOYSA-N
XLogP2.78
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Flavanthrone
CID 68059
2-Methylacridine-9-carbaldehyde
CID 2724174
1,10-Phenanthroline-2,9-dicarboxaldehyde
CID 602123
1-(3-(2-Methylquinolin-7-yl)phenyl)ethanone
CID 44432663
2,3-Dimethylnaphtho[2,3-f]quinoxaline-7,12-dione
CID 44251290
1,10-Phenanthroline-4,7-dicarbaldehyde
CID 14434082
Anthra[9,1-bc]naphth[3,2,1-kl]acridine-5,13-dione
CID 6453001
1-(2,5-Diisopropyl-8-nitro-6-quinolyl)ethanone
CID 3008480
1-(2,5-Ditert-butyl-8-nitro-6-quinolyl)ethanone
CID 3008482
1-(2,5-Dicyclohexyl-8-nitro-6-quinolyl)ethanone
CID 3008487
1-(8-Amino-2-tert-butyl-6-quinolyl)ethanone
CID 3008488
1,10-Phenanthroline-2,9-dicarboxamide
CID 10061431

Frequently Asked Questions

What is the IUPAC name of 2-(2,9-dimethyl-1,10-phenanthrolin-5-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(2,9-dimethyl-1,10-phenanthrolin-5-yl)-2-oxoacetaldehyde (CID 174910576) is 2-(2,9-dimethyl-1,10-phenanthrolin-5-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(2,9-dimethyl-1,10-phenanthrolin-5-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(2,9-dimethyl-1,10-phenanthrolin-5-yl)-2-oxoacetaldehyde is Cc1ccc2cc(C(=O)C=O)c3ccc(C)nc3c2n1.
What is the InChIKey of 2-(2,9-dimethyl-1,10-phenanthrolin-5-yl)-2-oxoacetaldehyde?
The InChIKey is BVTHGMJKTJLWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2/c1-9-3-5-11-7-13(14(20)8-19)12-6-4-10(2)18-16(12)15(11)17-9/h3-8H,1-2H3.
What are the key properties of 2-(2,9-dimethyl-1,10-phenanthrolin-5-yl)-2-oxoacetaldehyde?
2-(2,9-dimethyl-1,10-phenanthrolin-5-yl)-2-oxoacetaldehyde has a molecular weight of 264.28 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,9-dimethyl-1,10-phenanthrolin-5-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 174910576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).