methyl 9-(hydroxymethyl)-1,10-phenanthroline-2-carboxylate

C15H12N2O3 — CID 134973547

IUPACmethyl 9-(hydroxymethyl)-1,10-phenanthroline-2-carboxylate
SMILESCOC(=O)c1ccc2ccc3ccc(CO)nc3c2n1
InChIInChI=1S/C15H12N2O3/c1-20-15(19)12-7-5-10-3-2-9-4-6-11(8-18)16-13(9)14(10)17-12/h2-7,18H,8H2,1H3
InChIKeyDIGDNHGICSHRDG-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.06
Rot. Bonds2

About methyl 9-(hydroxymethyl)-1,10-phenanthroline-2-carboxylate

methyl 9-(hydroxymethyl)-1,10-phenanthroline-2-carboxylate (PubChem CID 134973547) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is methyl 9-(hydroxymethyl)-1,10-phenanthroline-2-carboxylate.

Molecular Properties

Compound Namemethyl 9-(hydroxymethyl)-1,10-phenanthroline-2-carboxylate
PubChem CID134973547
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Namemethyl 9-(hydroxymethyl)-1,10-phenanthroline-2-carboxylate
SMILESCOC(=O)c1ccc2ccc3ccc(CO)nc3c2n1
InChIInChI=1S/C15H12N2O3/c1-20-15(19)12-7-5-10-3-2-9-4-6-11(8-18)16-13(9)14(10)17-12/h2-7,18H,8H2,1H3
InChIKeyDIGDNHGICSHRDG-UHFFFAOYSA-N
XLogP2.06
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Saphenic acid methyl ester
CID 443634
1,10-Phenanthroline-2,9-diyldimethanol
CID 336912
Methyl quinoline-2-carboxylate
CID 421738
1,10-phenanthroline-2,9-dicarboxylic Acid
CID 7567134
(4-Methylphenyl)methyl quinoline-2-carboxylate
CID 2630702
Endophenazine A1
CID 90670174
methyl 6-[(1R)-1-hydroxyethyl]phenazine-1-carboxylate
CID 40473412
6-((1R)-1-hydroxyethyl)phenazine-1-carboxylic acid
CID 56928077
Saphenic acid
CID 443633
Phencomycin
CID 10039396
Ethyl 4-phenylselanylquinoline-2-carboxylate
CID 156014288
1,10-Phenanthroline-2-carboxylic acid
CID 99561

Frequently Asked Questions

What is the IUPAC name of methyl 9-(hydroxymethyl)-1,10-phenanthroline-2-carboxylate?
The IUPAC name of methyl 9-(hydroxymethyl)-1,10-phenanthroline-2-carboxylate (CID 134973547) is methyl 9-(hydroxymethyl)-1,10-phenanthroline-2-carboxylate.
What is the SMILES notation for methyl 9-(hydroxymethyl)-1,10-phenanthroline-2-carboxylate?
The canonical SMILES for methyl 9-(hydroxymethyl)-1,10-phenanthroline-2-carboxylate is COC(=O)c1ccc2ccc3ccc(CO)nc3c2n1.
What is the InChIKey of methyl 9-(hydroxymethyl)-1,10-phenanthroline-2-carboxylate?
The InChIKey is DIGDNHGICSHRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c1-20-15(19)12-7-5-10-3-2-9-4-6-11(8-18)16-13(9)14(10)17-12/h2-7,18H,8H2,1H3.
What are the key properties of methyl 9-(hydroxymethyl)-1,10-phenanthroline-2-carboxylate?
methyl 9-(hydroxymethyl)-1,10-phenanthroline-2-carboxylate has a molecular weight of 268.27 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(hydroxymethyl)-1,10-phenanthroline-2-carboxylate is sourced from PubChem (CID 134973547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).