3-[(5-bromo-3-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid

C10H10BrN3O5 — CID 64888507

IUPAC3-[(5-bromo-3-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid
SMILESO=C(O)C1(Nc2ncc(Br)cc2[N+](=O)[O-])CCOC1
InChIInChI=1S/C10H10BrN3O5/c11-6-3-7(14(17)18)8(12-4-6)13-10(9(15)16)1-2-19-5-10/h3-4H,1-2,5H2,(H,12,13)(H,15,16)
InChIKeyDTEXNSBKBYQZGJ-UHFFFAOYSA-N
MW332.11 g/mol
LogP1.41
Rot. Bonds4

About 3-[(5-bromo-3-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid

3-[(5-bromo-3-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid (PubChem CID 64888507) has the molecular formula C10H10BrN3O5 and a molecular weight of 332.11 g/mol. Its IUPAC name is 3-[(5-bromo-3-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(5-bromo-3-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid
PubChem CID64888507
Molecular FormulaC10H10BrN3O5
Molecular Weight332.11 g/mol
Exact Mass330.98
IUPAC Name3-[(5-bromo-3-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid
SMILESO=C(O)C1(Nc2ncc(Br)cc2[N+](=O)[O-])CCOC1
InChIInChI=1S/C10H10BrN3O5/c11-6-3-7(14(17)18)8(12-4-6)13-10(9(15)16)1-2-19-5-10/h3-4H,1-2,5H2,(H,12,13)(H,15,16)
InChIKeyDTEXNSBKBYQZGJ-UHFFFAOYSA-N
XLogP1.41
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.11
LogP ≤ 51.41
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-[(3-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid
CID 64889835
5-bromo-N-(3-methyloxetan-3-yl)-3-nitropyridin-2-amine
CID 170993871
1-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 113312185
3-(2,4-dinitroanilino)oxolane-3-carboxylic acid
CID 64888318
3-(4-chloro-2-nitroanilino)oxolane-3-carboxylic acid
CID 64887931
4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxane-4-carboxylic acid
CID 115292058
3-(3-methyl-5-nitroanilino)oxolane-3-carboxylic acid
CID 112648648
3-[(5-bromo-3-pyridinyl)carbamoylamino]oxolane-3-carboxylic acid
CID 114222535
3-[(5-bromo-3-nitro-2-pyridinyl)amino]propanoic acid
CID 61229415
5-bromo-3-nitro-N-[(3S)-oxan-3-yl]pyridin-2-amine
CID 169093551
4-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
CID 61227666
3-[(2,4-dimethyl-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid
CID 122108235

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[(5-bromo-3-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid (CID 64888507) is 3-[(5-bromo-3-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(5-bromo-3-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[(5-bromo-3-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid is O=C(O)C1(Nc2ncc(Br)cc2[N+](=O)[O-])CCOC1.
What is the InChIKey of 3-[(5-bromo-3-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid?
The InChIKey is DTEXNSBKBYQZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O5/c11-6-3-7(14(17)18)8(12-4-6)13-10(9(15)16)1-2-19-5-10/h3-4H,1-2,5H2,(H,12,13)(H,15,16).
What are the key properties of 3-[(5-bromo-3-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid?
3-[(5-bromo-3-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid has a molecular weight of 332.11 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 64888507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).