1-methyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylic acid

C14H9N3O5 — CID 142621095

IUPAC1-methyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)c2cc([N+](=O)[O-])c3cccnc3c21
InChIInChI=1S/C14H9N3O5/c1-16-6-9(14(19)20)13(18)8-5-10(17(21)22)7-3-2-4-15-11(7)12(8)16/h2-6H,1H3,(H,19,20)
InChIKeyRIEAJTBBEGOEKG-UHFFFAOYSA-N
MW299.24 g/mol
LogP1.69
Rot. Bonds2

About 1-methyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylic acid

1-methyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylic acid (PubChem CID 142621095) has the molecular formula C14H9N3O5 and a molecular weight of 299.24 g/mol. Its IUPAC name is 1-methyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylic acid
PubChem CID142621095
Molecular FormulaC14H9N3O5
Molecular Weight299.24 g/mol
Exact Mass299.05
IUPAC Name1-methyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)c2cc([N+](=O)[O-])c3cccnc3c21
InChIInChI=1S/C14H9N3O5/c1-16-6-9(14(19)20)13(18)8-5-10(17(21)22)7-3-2-4-15-11(7)12(8)16/h2-6H,1H3,(H,19,20)
InChIKeyRIEAJTBBEGOEKG-UHFFFAOYSA-N
XLogP1.69
TPSA115.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(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
AC1LA18U
CID 459803
4-[(5,7-Dinitroquinolin-8-yl)amino]benzoic acid
CID 4018222
1-Ethyl-6-hydroxyazonoyl-4-oxo-1,10-phenanthroline-3-carboxylic acid
CID 142621097
(8-Carbamoyl-10-ethyl-7-oxo-1,10-phenanthrolin-5-yl)azinic acid
CID 142621102
(8-Carbamoyl-10-methyl-7-oxo-1,10-phenanthrolin-5-yl)azinic acid
CID 142621107
[10-Ethyl-8-(hydrazinecarbonyl)-7-oxo-1,10-phenanthrolin-5-yl]azinic acid
CID 142621112
Ethyl 1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate
CID 12840762
Ethyl 6-amino-1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate
CID 142621101
[8-(Hydrazinecarbonyl)-10-methyl-7-oxo-1,10-phenanthrolin-5-yl]azinic acid
CID 142621104
Ethyl 1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate
CID 142621105

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylic acid?
The IUPAC name of 1-methyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylic acid (CID 142621095) is 1-methyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylic acid.
What is the SMILES notation for 1-methyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylic acid?
The canonical SMILES for 1-methyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylic acid is Cn1cc(C(=O)O)c(=O)c2cc([N+](=O)[O-])c3cccnc3c21.
What is the InChIKey of 1-methyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylic acid?
The InChIKey is RIEAJTBBEGOEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O5/c1-16-6-9(14(19)20)13(18)8-5-10(17(21)22)7-3-2-4-15-11(7)12(8)16/h2-6H,1H3,(H,19,20).
What are the key properties of 1-methyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylic acid?
1-methyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylic acid has a molecular weight of 299.24 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylic acid is sourced from PubChem (CID 142621095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).