2-[(1,1-dioxothiolan-3-yl)-(6-nitro-3-pyridinyl)amino]acetic acid

C11H13N3O6S — CID 60829518

IUPAC2-[(1,1-dioxothiolan-3-yl)-(6-nitro-3-pyridinyl)amino]acetic acid
SMILESO=C(O)CN(c1ccc([N+](=O)[O-])nc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H13N3O6S/c15-11(16)6-13(9-3-4-21(19,20)7-9)8-1-2-10(12-5-8)14(17)18/h1-2,5,9H,3-4,6-7H2,(H,15,16)
InChIKeyAVUFJKZGPKZNDZ-UHFFFAOYSA-N
MW315.31 g/mol
LogP0.07
Rot. Bonds5

About 2-[(1,1-dioxothiolan-3-yl)-(6-nitro-3-pyridinyl)amino]acetic acid

2-[(1,1-dioxothiolan-3-yl)-(6-nitro-3-pyridinyl)amino]acetic acid (PubChem CID 60829518) has the molecular formula C11H13N3O6S and a molecular weight of 315.31 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(6-nitro-3-pyridinyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(6-nitro-3-pyridinyl)amino]acetic acid
PubChem CID60829518
Molecular FormulaC11H13N3O6S
Molecular Weight315.31 g/mol
Exact Mass315.05
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(6-nitro-3-pyridinyl)amino]acetic acid
SMILESO=C(O)CN(c1ccc([N+](=O)[O-])nc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H13N3O6S/c15-11(16)6-13(9-3-4-21(19,20)7-9)8-1-2-10(12-5-8)14(17)18/h1-2,5,9H,3-4,6-7H2,(H,15,16)
InChIKeyAVUFJKZGPKZNDZ-UHFFFAOYSA-N
XLogP0.07
TPSA130.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-(4-chloro-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid
CID 60834017
2-[(6-carbamoyl-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 64587954
2-[cyclohexyl-(6-nitro-3-pyridinyl)amino]ethanol
CID 62543247
2-[(3-chloro-4-cyano-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 107056304
3-(N-(1,1-dioxothiolan-3-yl)anilino)propanoic acid
CID 60838391
2-[(1,1-dioxothiolan-3-yl)-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid
CID 136958497
5-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-ethyl-N-phenylpyridine-2-carboxamide
CID 109194030
2-[(3-cyanopyrazin-2-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 62673900
2-(3-chloro-N-(1,1-dioxothian-4-yl)anilino)acetic acid
CID 65057995
2-(5-chloro-2-cyano-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid
CID 63082931
2-[(1,1-dioxothiolan-3-yl)-(1,2-oxazol-4-ylmethyl)amino]acetic acid
CID 60873465
2-[(2,6-dimethylpyrimidin-4-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60922427

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(6-nitro-3-pyridinyl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(6-nitro-3-pyridinyl)amino]acetic acid (CID 60829518) is 2-[(1,1-dioxothiolan-3-yl)-(6-nitro-3-pyridinyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(6-nitro-3-pyridinyl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(6-nitro-3-pyridinyl)amino]acetic acid is O=C(O)CN(c1ccc([N+](=O)[O-])nc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(6-nitro-3-pyridinyl)amino]acetic acid?
The InChIKey is AVUFJKZGPKZNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O6S/c15-11(16)6-13(9-3-4-21(19,20)7-9)8-1-2-10(12-5-8)14(17)18/h1-2,5,9H,3-4,6-7H2,(H,15,16).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(6-nitro-3-pyridinyl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(6-nitro-3-pyridinyl)amino]acetic acid has a molecular weight of 315.31 g/mol, XLogP of 0.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-(6-nitro-3-pyridinyl)amino]acetic acid is sourced from PubChem (CID 60829518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).