1-methyl-4-oxo-1,10-phenanthroline-3-carboxylic acid

C14H10N2O3 — CID 162675745

IUPAC1-methyl-4-oxo-1,10-phenanthroline-3-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)c2ccc3cccnc3c21
InChIInChI=1S/C14H10N2O3/c1-16-7-10(14(18)19)13(17)9-5-4-8-3-2-6-15-11(8)12(9)16/h2-7H,1H3,(H,18,19)
InChIKeyXUMSMBASUSGTBW-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.78
Rot. Bonds1

About 1-methyl-4-oxo-1,10-phenanthroline-3-carboxylic acid

1-methyl-4-oxo-1,10-phenanthroline-3-carboxylic acid (PubChem CID 162675745) has the molecular formula C14H10N2O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is 1-methyl-4-oxo-1,10-phenanthroline-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-oxo-1,10-phenanthroline-3-carboxylic acid
PubChem CID162675745
Molecular FormulaC14H10N2O3
Molecular Weight254.25 g/mol
Exact Mass254.07
IUPAC Name1-methyl-4-oxo-1,10-phenanthroline-3-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)c2ccc3cccnc3c21
InChIInChI=1S/C14H10N2O3/c1-16-7-10(14(18)19)13(17)9-5-4-8-3-2-6-15-11(8)12(9)16/h2-7H,1H3,(H,18,19)
InChIKeyXUMSMBASUSGTBW-UHFFFAOYSA-N
XLogP1.78
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Rosoxacin
CID 287180
Quinoline-3-carboxylic acid
CID 80971
Quinoxaline-6-carboxylic acid
CID 674813
Quinoxaline-5-carboxylic acid
CID 776833
1,10-Phenanthrolin-4-ol
CID 3735617
CP 67015
CID 127557
5-Fluoro-4-oxo-1-[(4-pyridin-3-ylphenyl)methyl]quinoline-3-carboxylic acid
CID 24963516
8-Fluoro-1-[[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 46190807
(8-Ethoxycarbonyl-10-methyl-7-oxo-1,10-phenanthrolin-5-yl)azinic acid
CID 142621092
(8-Ethoxycarbonyl-10-ethyl-7-oxo-1,10-phenanthrolin-5-yl)azinic acid
CID 142621093
Antibacterial agent 105
CID 142621095
AC1LA18U
CID 459803

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-oxo-1,10-phenanthroline-3-carboxylic acid?
The IUPAC name of 1-methyl-4-oxo-1,10-phenanthroline-3-carboxylic acid (CID 162675745) is 1-methyl-4-oxo-1,10-phenanthroline-3-carboxylic acid.
What is the SMILES notation for 1-methyl-4-oxo-1,10-phenanthroline-3-carboxylic acid?
The canonical SMILES for 1-methyl-4-oxo-1,10-phenanthroline-3-carboxylic acid is Cn1cc(C(=O)O)c(=O)c2ccc3cccnc3c21.
What is the InChIKey of 1-methyl-4-oxo-1,10-phenanthroline-3-carboxylic acid?
The InChIKey is XUMSMBASUSGTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3/c1-16-7-10(14(18)19)13(17)9-5-4-8-3-2-6-15-11(8)12(9)16/h2-7H,1H3,(H,18,19).
What are the key properties of 1-methyl-4-oxo-1,10-phenanthroline-3-carboxylic acid?
1-methyl-4-oxo-1,10-phenanthroline-3-carboxylic acid has a molecular weight of 254.25 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-oxo-1,10-phenanthroline-3-carboxylic acid is sourced from PubChem (CID 162675745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).