7-carbamimidoyl-2-oxo-1H-quinoline-3-carboxylic acid

C11H9N3O3 — CID 176988875

IUPAC7-carbamimidoyl-2-oxo-1H-quinoline-3-carboxylic acid
SMILES[H]/N=C(\N)c1ccc2cc(C(=O)O)c(=O)[nH]c2c1
InChIInChI=1S/C11H9N3O3/c12-9(13)6-2-1-5-3-7(11(16)17)10(15)14-8(5)4-6/h1-4H,(H3,12,13)(H,14,15)(H,16,17)
InChIKeyNTOGURLNXCGGEJ-UHFFFAOYSA-N
MW231.21 g/mol
LogP0.51
Rot. Bonds2

About 7-carbamimidoyl-2-oxo-1H-quinoline-3-carboxylic acid

7-carbamimidoyl-2-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 176988875) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is 7-carbamimidoyl-2-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-carbamimidoyl-2-oxo-1H-quinoline-3-carboxylic acid
PubChem CID176988875
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Name7-carbamimidoyl-2-oxo-1H-quinoline-3-carboxylic acid
SMILES[H]/N=C(\N)c1ccc2cc(C(=O)O)c(=O)[nH]c2c1
InChIInChI=1S/C11H9N3O3/c12-9(13)6-2-1-5-3-7(11(16)17)10(15)14-8(5)4-6/h1-4H,(H3,12,13)(H,14,15)(H,16,17)
InChIKeyNTOGURLNXCGGEJ-UHFFFAOYSA-N
XLogP0.51
TPSA120.03 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-oxo-1H-quinoline-3,7-dicarboxylic acid
CID 6501546
2-(4-carbamimidoylphenyl)-1H-indole-6-carboximidamide;hydrate;dihydrochloride
CID 18676829
2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboxylic acid
CID 70082480
2-[4-(aminomethyl)phenyl]-1H-indole-6-carboximidamide
CID 155294731
2-oxo-7-pentan-3-yl-1H-quinoline-3-carboxylic acid
CID 176988746
2-phenyl-1H-indole-6-carboxamide
CID 69443786
2-carbamoyl-1H-indole-6-carboxylic acid
CID 70896199
3-ethyl-2-oxo-1H-quinoline-7-carboxylic acid
CID 59474824
7-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxo-1H-quinoline-3-carboxylic acid
CID 54078426
2-[(E)-2-[4-(4-carbamimidoylphenoxy)phenyl]ethenyl]-1H-indole-6-carboximidamide
CID 6435280
2-oxo-1H-quinoline-3-carboxylic acid;quinoline
CID 70597334
2-(4-phenylphenyl)-3H-benzimidazole-5-carboximidamide
CID 15435186

Frequently Asked Questions

What is the IUPAC name of 7-carbamimidoyl-2-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 7-carbamimidoyl-2-oxo-1H-quinoline-3-carboxylic acid (CID 176988875) is 7-carbamimidoyl-2-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 7-carbamimidoyl-2-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 7-carbamimidoyl-2-oxo-1H-quinoline-3-carboxylic acid is [H]/N=C(\N)c1ccc2cc(C(=O)O)c(=O)[nH]c2c1.
What is the InChIKey of 7-carbamimidoyl-2-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is NTOGURLNXCGGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3/c12-9(13)6-2-1-5-3-7(11(16)17)10(15)14-8(5)4-6/h1-4H,(H3,12,13)(H,14,15)(H,16,17).
What are the key properties of 7-carbamimidoyl-2-oxo-1H-quinoline-3-carboxylic acid?
7-carbamimidoyl-2-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 231.21 g/mol, XLogP of 0.51, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-carbamimidoyl-2-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 176988875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).