ethyl 5-amino-6-nitro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-amino-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-azido-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;hydrochloride

C44H40Cl2N14O14 — CID 160724654

IUPACethyl 5-amino-6-nitro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-amino-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-azido-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1cc2c(Cl)ccnc2[nH]c1=O.CCOC(=O)c1cc2c(N)c([N+](=O)[O-])cnc2[nH]c1=O.CCOC(=O)c1cc2c(N)ccnc2[nH]c1=O.CCOC(=O)c1cc2c(N=[N+]=[N-])ccnc2[nH]c1=O.Cl
InChIInChI=1S/C11H9ClN2O3.C11H9N5O3.C11H10N4O5.C11H11N3O3.ClH/c1-2-17-11(16)7-5-6-8(12)3-4-13-9(6)14-10(7)15;1-2-19-11(18)7-5-6-8(15-16-12)3-4-13-9(6)14-10(7)17;1-2-20-11(17)6-3-5-8(12)7(15(18)19)4-13-9(5)14-10(6)16;1-2-17-11(16)7-5-6-8(12)3-4-13-9(6)14-10(7)15;/h3-5H,2H2,1H3,(H,13,14,15);3-5H,2H2,1H3,(H,13,14,17);3-4H,2H2,1H3,(H3,12,13,14,16);3-5H,2H2,1H3,(H3,12,13,14,15);1H
InChIKeyWXMHHZMIZOPJKT-UHFFFAOYSA-N
MW1059.79 g/mol
LogP5.49
Rot. Bonds10

About ethyl 5-amino-6-nitro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-amino-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-azido-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;hydrochloride

ethyl 5-amino-6-nitro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-amino-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-azido-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;hydrochloride (PubChem CID 160724654) has the molecular formula C44H40Cl2N14O14 and a molecular weight of 1059.79 g/mol. Its IUPAC name is ethyl 5-amino-6-nitro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-amino-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-azido-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 5-amino-6-nitro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-amino-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-azido-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;hydrochloride
PubChem CID160724654
Molecular FormulaC44H40Cl2N14O14
Molecular Weight1059.79 g/mol
Exact Mass1058.22
IUPAC Nameethyl 5-amino-6-nitro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-amino-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-azido-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1cc2c(Cl)ccnc2[nH]c1=O.CCOC(=O)c1cc2c(N)c([N+](=O)[O-])cnc2[nH]c1=O.CCOC(=O)c1cc2c(N)ccnc2[nH]c1=O.CCOC(=O)c1cc2c(N=[N+]=[N-])ccnc2[nH]c1=O.Cl
InChIInChI=1S/C11H9ClN2O3.C11H9N5O3.C11H10N4O5.C11H11N3O3.ClH/c1-2-17-11(16)7-5-6-8(12)3-4-13-9(6)14-10(7)15;1-2-19-11(18)7-5-6-8(15-16-12)3-4-13-9(6)14-10(7)17;1-2-20-11(17)6-3-5-8(12)7(15(18)19)4-13-9(5)14-10(6)16;1-2-17-11(16)7-5-6-8(12)3-4-13-9(6)14-10(7)15;/h3-5H,2H2,1H3,(H,13,14,15);3-5H,2H2,1H3,(H,13,14,17);3-4H,2H2,1H3,(H3,12,13,14,16);3-5H,2H2,1H3,(H3,12,13,14,15);1H
InChIKeyWXMHHZMIZOPJKT-UHFFFAOYSA-N
XLogP5.49
TPSA432.14 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001059.79
LogP ≤ 55.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze ethyl 5-amino-6-nitro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-amino-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-azido-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;hydrochloride with MolForge

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Related Compounds

5-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylic acid;N-[(4-chlorophenyl)methyl]-5-(methylamino)-6-nitro-2-oxo-1H-1,8-naphthyridine-3-carboxamide;ethyl 5-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-(methylamino)-6-nitro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-(methylamino)-2-oxo-1H-1,8-naphthyridine-3-carboxylate;5-(methylamino)-6-nitro-2-oxo-1H-1,8-naphthyridine-3-carboxylic acid;5-(methylamino)-2-oxo-1H-1,8-naphthyridine-3-carboxylic acid;N-methyl-5-(methylamino)-6-nitro-2-oxo-1H-1,8-naphthyridine-3-carboxamide;N-methyl-5-(methylamino)-2-oxo-1H-1,8-naphthyridine-3-carboxamide
CID 158078838
5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-nitro-2-oxo-1,8-naphthyridine-3-carboxylic acid;tert-butyl 2-[5-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-nitro-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[5,6-diamino-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate;ethyl 5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-nitro-2-oxo-1,8-naphthyridine-3-carboxylate;ethyl 5-amino-6-nitro-2-oxo-1H-1,8-naphthyridine-3-carboxylate
CID 158230699

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-6-nitro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-amino-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-azido-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 5-amino-6-nitro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-amino-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-azido-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;hydrochloride (CID 160724654) is ethyl 5-amino-6-nitro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-amino-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-azido-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 5-amino-6-nitro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-amino-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-azido-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 5-amino-6-nitro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-amino-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-azido-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;hydrochloride is CCOC(=O)c1cc2c(Cl)ccnc2[nH]c1=O.CCOC(=O)c1cc2c(N)c([N+](=O)[O-])cnc2[nH]c1=O.CCOC(=O)c1cc2c(N)ccnc2[nH]c1=O.CCOC(=O)c1cc2c(N=[N+]=[N-])ccnc2[nH]c1=O.Cl.
What is the InChIKey of ethyl 5-amino-6-nitro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-amino-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-azido-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;hydrochloride?
The InChIKey is WXMHHZMIZOPJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O3.C11H9N5O3.C11H10N4O5.C11H11N3O3.ClH/c1-2-17-11(16)7-5-6-8(12)3-4-13-9(6)14-10(7)15;1-2-19-11(18)7-5-6-8(15-16-12)3-4-13-9(6)14-10(7)17;1-2-20-11(17)6-3-5-8(12)7(15(18)19)4-13-9(5)14-10(6)16;1-2-17-11(16)7-5-6-8(12)3-4-13-9(6)14-10(7)15;/h3-5H,2H2,1H3,(H,13,14,15);3-5H,2H2,1H3,(H,13,14,17);3-4H,2H2,1H3,(H3,12,13,14,16);3-5H,2H2,1H3,(H3,12,13,14,15);1H.
What are the key properties of ethyl 5-amino-6-nitro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-amino-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-azido-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;hydrochloride?
ethyl 5-amino-6-nitro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-amino-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-azido-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;hydrochloride has a molecular weight of 1059.79 g/mol, XLogP of 5.49, 10 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-6-nitro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-amino-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-azido-2-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 5-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 160724654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).