4-(5-nitro-1H-indazole-3-carbonyl)morpholine-2-carboxylic acid

C13H12N4O6 — CID 119239312

IUPAC4-(5-nitro-1H-indazole-3-carbonyl)morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)CCO1
InChIInChI=1S/C13H12N4O6/c18-12(16-3-4-23-10(6-16)13(19)20)11-8-5-7(17(21)22)1-2-9(8)14-15-11/h1-2,5,10H,3-4,6H2,(H,14,15)(H,19,20)
InChIKeyJYYTWFQGXKDXLB-UHFFFAOYSA-N
MW320.26 g/mol
LogP0.40
Rot. Bonds3

About 4-(5-nitro-1H-indazole-3-carbonyl)morpholine-2-carboxylic acid

4-(5-nitro-1H-indazole-3-carbonyl)morpholine-2-carboxylic acid (PubChem CID 119239312) has the molecular formula C13H12N4O6 and a molecular weight of 320.26 g/mol. Its IUPAC name is 4-(5-nitro-1H-indazole-3-carbonyl)morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-(5-nitro-1H-indazole-3-carbonyl)morpholine-2-carboxylic acid
PubChem CID119239312
Molecular FormulaC13H12N4O6
Molecular Weight320.26 g/mol
Exact Mass320.08
IUPAC Name4-(5-nitro-1H-indazole-3-carbonyl)morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)CCO1
InChIInChI=1S/C13H12N4O6/c18-12(16-3-4-23-10(6-16)13(19)20)11-8-5-7(17(21)22)1-2-9(8)14-15-11/h1-2,5,10H,3-4,6H2,(H,14,15)(H,19,20)
InChIKeyJYYTWFQGXKDXLB-UHFFFAOYSA-N
XLogP0.40
TPSA138.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone
CID 119539126
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone
CID 120805645
N-(2-aminoethyl)-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-3-carboxamide;hydrochloride
CID 119479853
(3aS,6aR)-2-(5-nitro-1H-indazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682761
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone;hydrochloride
CID 120743019
4-[1-(4-nitrophenyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 119240073
[(2R,3R)-2-methyl-3-phenylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone
CID 96534646
(2,3-dimethylpiperazin-1-yl)-(5-nitro-1H-indazol-3-yl)methanone;hydrochloride
CID 120571128
N-[(4-fluorophenyl)methyl]-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-4-carboxamide
CID 78902097
4-[2-(3-nitrophenoxy)acetyl]morpholine-2-carboxylic acid
CID 119238888
N-cycloheptyl-5-nitro-1H-indazole-3-carboxamide
CID 35375238
4-(5-methylsulfanyl-2-nitrobenzoyl)morpholine-2-carboxylic acid
CID 119239841

Frequently Asked Questions

What is the IUPAC name of 4-(5-nitro-1H-indazole-3-carbonyl)morpholine-2-carboxylic acid?
The IUPAC name of 4-(5-nitro-1H-indazole-3-carbonyl)morpholine-2-carboxylic acid (CID 119239312) is 4-(5-nitro-1H-indazole-3-carbonyl)morpholine-2-carboxylic acid.
What is the SMILES notation for 4-(5-nitro-1H-indazole-3-carbonyl)morpholine-2-carboxylic acid?
The canonical SMILES for 4-(5-nitro-1H-indazole-3-carbonyl)morpholine-2-carboxylic acid is O=C(O)C1CN(C(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)CCO1.
What is the InChIKey of 4-(5-nitro-1H-indazole-3-carbonyl)morpholine-2-carboxylic acid?
The InChIKey is JYYTWFQGXKDXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O6/c18-12(16-3-4-23-10(6-16)13(19)20)11-8-5-7(17(21)22)1-2-9(8)14-15-11/h1-2,5,10H,3-4,6H2,(H,14,15)(H,19,20).
What are the key properties of 4-(5-nitro-1H-indazole-3-carbonyl)morpholine-2-carboxylic acid?
4-(5-nitro-1H-indazole-3-carbonyl)morpholine-2-carboxylic acid has a molecular weight of 320.26 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-nitro-1H-indazole-3-carbonyl)morpholine-2-carboxylic acid is sourced from PubChem (CID 119239312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).