1-ethyl-7-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid

C18H15N5O5 — CID 70591304

IUPAC1-ethyl-7-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2ccc(C=NNc3ccc([N+](=O)[O-])cc3)nc21
InChIInChI=1S/C18H15N5O5/c1-2-22-10-15(18(25)26)16(24)14-8-5-12(20-17(14)22)9-19-21-11-3-6-13(7-4-11)23(27)28/h3-10,21H,2H2,1H3,(H,25,26)
InChIKeyJQMIBMWQFRMOIT-UHFFFAOYSA-N
MW381.35 g/mol
LogP2.47
Rot. Bonds6

About 1-ethyl-7-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid

1-ethyl-7-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 70591304) has the molecular formula C18H15N5O5 and a molecular weight of 381.35 g/mol. Its IUPAC name is 1-ethyl-7-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-7-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID70591304
Molecular FormulaC18H15N5O5
Molecular Weight381.35 g/mol
Exact Mass381.11
IUPAC Name1-ethyl-7-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2ccc(C=NNc3ccc([N+](=O)[O-])cc3)nc21
InChIInChI=1S/C18H15N5O5/c1-2-22-10-15(18(25)26)16(24)14-8-5-12(20-17(14)22)9-19-21-11-3-6-13(7-4-11)23(27)28/h3-10,21H,2H2,1H3,(H,25,26)
InChIKeyJQMIBMWQFRMOIT-UHFFFAOYSA-N
XLogP2.47
TPSA139.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 1-ethyl-7-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 70591304) is 1-ethyl-7-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-7-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 1-ethyl-7-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2ccc(C=NNc3ccc([N+](=O)[O-])cc3)nc21.
What is the InChIKey of 1-ethyl-7-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is JQMIBMWQFRMOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O5/c1-2-22-10-15(18(25)26)16(24)14-8-5-12(20-17(14)22)9-19-21-11-3-6-13(7-4-11)23(27)28/h3-10,21H,2H2,1H3,(H,25,26).
What are the key properties of 1-ethyl-7-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
1-ethyl-7-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 381.35 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 70591304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).