1-ethyl-7-[(E)-hydroxyiminomethyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid

C12H11N3O4 — CID 135765348

IUPAC1-ethyl-7-[(E)-hydroxyiminomethyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2ccc(/C=N/O)nc21
InChIInChI=1S/C12H11N3O4/c1-2-15-6-9(12(17)18)10(16)8-4-3-7(5-13-19)14-11(8)15/h3-6,19H,2H2,1H3,(H,17,18)/b13-5+
InChIKeyCAMRXOMONJNHLV-WLRTZDKTSA-N
MW261.24 g/mol
LogP0.92
Rot. Bonds3

About 1-ethyl-7-[(E)-hydroxyiminomethyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid

1-ethyl-7-[(E)-hydroxyiminomethyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 135765348) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 1-ethyl-7-[(E)-hydroxyiminomethyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-7-[(E)-hydroxyiminomethyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID135765348
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name1-ethyl-7-[(E)-hydroxyiminomethyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2ccc(/C=N/O)nc21
InChIInChI=1S/C12H11N3O4/c1-2-15-6-9(12(17)18)10(16)8-4-3-7(5-13-19)14-11(8)15/h3-6,19H,2H2,1H3,(H,17,18)/b13-5+
InChIKeyCAMRXOMONJNHLV-WLRTZDKTSA-N
XLogP0.92
TPSA104.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-[(E)-hydroxyiminomethyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 1-ethyl-7-[(E)-hydroxyiminomethyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 135765348) is 1-ethyl-7-[(E)-hydroxyiminomethyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-7-[(E)-hydroxyiminomethyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 1-ethyl-7-[(E)-hydroxyiminomethyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2ccc(/C=N/O)nc21.
What is the InChIKey of 1-ethyl-7-[(E)-hydroxyiminomethyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is CAMRXOMONJNHLV-WLRTZDKTSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-2-15-6-9(12(17)18)10(16)8-4-3-7(5-13-19)14-11(8)15/h3-6,19H,2H2,1H3,(H,17,18)/b13-5+.
What are the key properties of 1-ethyl-7-[(E)-hydroxyiminomethyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
1-ethyl-7-[(E)-hydroxyiminomethyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 261.24 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-[(E)-hydroxyiminomethyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 135765348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).