2-[4-[(5-nitro-1H-indazole-3-carbonyl)amino]oxan-4-yl]acetic acid

C15H16N4O6 — CID 119215107

IUPAC2-[4-[(5-nitro-1H-indazole-3-carbonyl)amino]oxan-4-yl]acetic acid
SMILESO=C(O)CC1(NC(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)CCOCC1
InChIInChI=1S/C15H16N4O6/c20-12(21)8-15(3-5-25-6-4-15)16-14(22)13-10-7-9(19(23)24)1-2-11(10)17-18-13/h1-2,7H,3-6,8H2,(H,16,22)(H,17,18)(H,20,21)
InChIKeyKTXKYRXCQOZIRB-UHFFFAOYSA-N
MW348.32 g/mol
LogP1.22
Rot. Bonds5

About 2-[4-[(5-nitro-1H-indazole-3-carbonyl)amino]oxan-4-yl]acetic acid

2-[4-[(5-nitro-1H-indazole-3-carbonyl)amino]oxan-4-yl]acetic acid (PubChem CID 119215107) has the molecular formula C15H16N4O6 and a molecular weight of 348.32 g/mol. Its IUPAC name is 2-[4-[(5-nitro-1H-indazole-3-carbonyl)amino]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-nitro-1H-indazole-3-carbonyl)amino]oxan-4-yl]acetic acid
PubChem CID119215107
Molecular FormulaC15H16N4O6
Molecular Weight348.32 g/mol
Exact Mass348.11
IUPAC Name2-[4-[(5-nitro-1H-indazole-3-carbonyl)amino]oxan-4-yl]acetic acid
SMILESO=C(O)CC1(NC(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)CCOCC1
InChIInChI=1S/C15H16N4O6/c20-12(21)8-15(3-5-25-6-4-15)16-14(22)13-10-7-9(19(23)24)1-2-11(10)17-18-13/h1-2,7H,3-6,8H2,(H,16,22)(H,17,18)(H,20,21)
InChIKeyKTXKYRXCQOZIRB-UHFFFAOYSA-N
XLogP1.22
TPSA147.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 51.22
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-nitro-1H-indazole-3-carbonyl)amino]oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-[(5-nitro-1H-indazole-3-carbonyl)amino]oxan-4-yl]acetic acid (CID 119215107) is 2-[4-[(5-nitro-1H-indazole-3-carbonyl)amino]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[(5-nitro-1H-indazole-3-carbonyl)amino]oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-[(5-nitro-1H-indazole-3-carbonyl)amino]oxan-4-yl]acetic acid is O=C(O)CC1(NC(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)CCOCC1.
What is the InChIKey of 2-[4-[(5-nitro-1H-indazole-3-carbonyl)amino]oxan-4-yl]acetic acid?
The InChIKey is KTXKYRXCQOZIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O6/c20-12(21)8-15(3-5-25-6-4-15)16-14(22)13-10-7-9(19(23)24)1-2-11(10)17-18-13/h1-2,7H,3-6,8H2,(H,16,22)(H,17,18)(H,20,21).
What are the key properties of 2-[4-[(5-nitro-1H-indazole-3-carbonyl)amino]oxan-4-yl]acetic acid?
2-[4-[(5-nitro-1H-indazole-3-carbonyl)amino]oxan-4-yl]acetic acid has a molecular weight of 348.32 g/mol, XLogP of 1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-nitro-1H-indazole-3-carbonyl)amino]oxan-4-yl]acetic acid is sourced from PubChem (CID 119215107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).