3-(1-aminoethylideneamino)oxycarbonylpyridine-2-carboxylic acid

C9H9N3O4 — CID 173047482

IUPAC3-(1-aminoethylideneamino)oxycarbonylpyridine-2-carboxylic acid
SMILESCC(N)=NOC(=O)c1cccnc1C(=O)O
InChIInChI=1S/C9H9N3O4/c1-5(10)12-16-9(15)6-3-2-4-11-7(6)8(13)14/h2-4H,1H3,(H2,10,12)(H,13,14)
InChIKeyDJPXUUALSDVXBW-UHFFFAOYSA-N
MW223.19 g/mol
LogP0.23
Rot. Bonds3

About 3-(1-aminoethylideneamino)oxycarbonylpyridine-2-carboxylic acid

3-(1-aminoethylideneamino)oxycarbonylpyridine-2-carboxylic acid (PubChem CID 173047482) has the molecular formula C9H9N3O4 and a molecular weight of 223.19 g/mol. Its IUPAC name is 3-(1-aminoethylideneamino)oxycarbonylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(1-aminoethylideneamino)oxycarbonylpyridine-2-carboxylic acid
PubChem CID173047482
Molecular FormulaC9H9N3O4
Molecular Weight223.19 g/mol
Exact Mass223.06
IUPAC Name3-(1-aminoethylideneamino)oxycarbonylpyridine-2-carboxylic acid
SMILESCC(N)=NOC(=O)c1cccnc1C(=O)O
InChIInChI=1S/C9H9N3O4/c1-5(10)12-16-9(15)6-3-2-4-11-7(6)8(13)14/h2-4H,1H3,(H2,10,12)(H,13,14)
InChIKeyDJPXUUALSDVXBW-UHFFFAOYSA-N
XLogP0.23
TPSA114.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

pyridine-2,3-dicarboxylic acid
CID 1066
2-methoxycarbonylpyridine-3-carboxylic acid;pyridine-2,3-dicarboxylic acid
CID 141229427
pyridine-2,3-dicarboxylic acid;hydrofluoride
CID 159031685
pyridine-2,3-dicarboxylic acid;dihydrochloride
CID 66831313
3-oxalopyridine-2-carboxylic acid
CID 15639413
sodium;copper;hydride;phosphorous acid;pyridine-2,3-dicarboxylic acid
CID 175504102
3-(3-methoxycarbonylbenzoyl)pyridine-2-carboxylic acid
CID 19700797
bis(propylideneamino) pyridine-2,3-dicarboxylate
CID 90890648
3-(3,4,5-trimethoxybenzoyl)pyridine-2-carboxylic acid
CID 139864316
2-carboxypyridine-3-carboxylate;pyridin-1-ium-4-carboxamide
CID 139144662
3-(4-fluorobenzoyl)pyridine-2-carboxylic acid
CID 10014744
2-propan-2-yloxycarbonylpyridine-3-carboxylic acid
CID 20750066

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethylideneamino)oxycarbonylpyridine-2-carboxylic acid?
The IUPAC name of 3-(1-aminoethylideneamino)oxycarbonylpyridine-2-carboxylic acid (CID 173047482) is 3-(1-aminoethylideneamino)oxycarbonylpyridine-2-carboxylic acid.
What is the SMILES notation for 3-(1-aminoethylideneamino)oxycarbonylpyridine-2-carboxylic acid?
The canonical SMILES for 3-(1-aminoethylideneamino)oxycarbonylpyridine-2-carboxylic acid is CC(N)=NOC(=O)c1cccnc1C(=O)O.
What is the InChIKey of 3-(1-aminoethylideneamino)oxycarbonylpyridine-2-carboxylic acid?
The InChIKey is DJPXUUALSDVXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4/c1-5(10)12-16-9(15)6-3-2-4-11-7(6)8(13)14/h2-4H,1H3,(H2,10,12)(H,13,14).
What are the key properties of 3-(1-aminoethylideneamino)oxycarbonylpyridine-2-carboxylic acid?
3-(1-aminoethylideneamino)oxycarbonylpyridine-2-carboxylic acid has a molecular weight of 223.19 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethylideneamino)oxycarbonylpyridine-2-carboxylic acid is sourced from PubChem (CID 173047482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).