2-[(2,4-dinitroanilino)carbamoyl]-8-hydroxyquinoline-7-carboxylic acid

C17H11N5O8 — CID 6479612

IUPAC2-[(2,4-dinitroanilino)carbamoyl]-8-hydroxyquinoline-7-carboxylic acid
SMILESO=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc2ccc(C(=O)O)c(O)c2n1
InChIInChI=1S/C17H11N5O8/c23-15-10(17(25)26)4-1-8-2-5-12(18-14(8)15)16(24)20-19-11-6-3-9(21(27)28)7-13(11)22(29)30/h1-7,19,23H,(H,20,24)(H,25,26)
InChIKeyPKZCZJOXJSYLGZ-UHFFFAOYSA-N
MW413.30 g/mol
LogP2.21
Rot. Bonds6

About 2-[(2,4-dinitroanilino)carbamoyl]-8-hydroxyquinoline-7-carboxylic acid

2-[(2,4-dinitroanilino)carbamoyl]-8-hydroxyquinoline-7-carboxylic acid (PubChem CID 6479612) has the molecular formula C17H11N5O8 and a molecular weight of 413.30 g/mol. Its IUPAC name is 2-[(2,4-dinitroanilino)carbamoyl]-8-hydroxyquinoline-7-carboxylic acid.

Molecular Properties

Compound Name2-[(2,4-dinitroanilino)carbamoyl]-8-hydroxyquinoline-7-carboxylic acid
PubChem CID6479612
Molecular FormulaC17H11N5O8
Molecular Weight413.30 g/mol
Exact Mass413.06
IUPAC Name2-[(2,4-dinitroanilino)carbamoyl]-8-hydroxyquinoline-7-carboxylic acid
SMILESO=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc2ccc(C(=O)O)c(O)c2n1
InChIInChI=1S/C17H11N5O8/c23-15-10(17(25)26)4-1-8-2-5-12(18-14(8)15)16(24)20-19-11-6-3-9(21(27)28)7-13(11)22(29)30/h1-7,19,23H,(H,20,24)(H,25,26)
InChIKeyPKZCZJOXJSYLGZ-UHFFFAOYSA-N
XLogP2.21
TPSA197.83 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N'-(2,4-dinitrophenyl)-2-phenylquinoline-4-carbohydrazide
CID 3403486
6-[(2,4-dinitrophenyl)carbamoyl]pyridine-2-carboxylic acid
CID 102437083
N'-(2,4-dinitrophenyl)-4-fluorobenzohydrazide
CID 4507199
[2-(2,4-dinitrophenyl)hydrazinyl]phosphonic acid
CID 23421481
2-[9-[2-(2,4-dinitroanilino)-2-oxoethyl]-1,10-phenanthrolin-2-yl]-N-(2,4-dinitrophenyl)acetamide
CID 71405768
trisodium;2-[(2,4-dinitroanilino)carbamoyl]phenolate;N'-(2,4-dinitrophenyl)-2-hydroxybenzohydrazide;ethanolate;hydroxide
CID 158836873
(2,4-dinitrophenyl)carbamic acid
CID 154114547
2-anilino-N'-(2,4-dinitrophenyl)-4-methyl-1,3-thiazole-5-carbohydrazide
CID 3837233
N-(2,4-dinitrophenyl)-1,3-thiazole-4-carboxamide
CID 63047836
N'-(2,4-dinitrophenyl)-1,3-benzothiazole-6-carbohydrazide
CID 167771264
N'-(2,4-dinitrophenyl)morpholine-4-carbohydrazide
CID 3412146
2-[(E)-2-(3,4-dihydroxy-5-nitrophenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid
CID 135867554

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dinitroanilino)carbamoyl]-8-hydroxyquinoline-7-carboxylic acid?
The IUPAC name of 2-[(2,4-dinitroanilino)carbamoyl]-8-hydroxyquinoline-7-carboxylic acid (CID 6479612) is 2-[(2,4-dinitroanilino)carbamoyl]-8-hydroxyquinoline-7-carboxylic acid.
What is the SMILES notation for 2-[(2,4-dinitroanilino)carbamoyl]-8-hydroxyquinoline-7-carboxylic acid?
The canonical SMILES for 2-[(2,4-dinitroanilino)carbamoyl]-8-hydroxyquinoline-7-carboxylic acid is O=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc2ccc(C(=O)O)c(O)c2n1.
What is the InChIKey of 2-[(2,4-dinitroanilino)carbamoyl]-8-hydroxyquinoline-7-carboxylic acid?
The InChIKey is PKZCZJOXJSYLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5O8/c23-15-10(17(25)26)4-1-8-2-5-12(18-14(8)15)16(24)20-19-11-6-3-9(21(27)28)7-13(11)22(29)30/h1-7,19,23H,(H,20,24)(H,25,26).
What are the key properties of 2-[(2,4-dinitroanilino)carbamoyl]-8-hydroxyquinoline-7-carboxylic acid?
2-[(2,4-dinitroanilino)carbamoyl]-8-hydroxyquinoline-7-carboxylic acid has a molecular weight of 413.30 g/mol, XLogP of 2.21, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dinitroanilino)carbamoyl]-8-hydroxyquinoline-7-carboxylic acid is sourced from PubChem (CID 6479612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).