3-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]benzoic acid

C12H7N5O4S — CID 21080657

IUPAC3-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]benzoic acid
SMILESN#CSc1nc(Nc2cccc(C(=O)O)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H7N5O4S/c13-6-22-10-9(17(20)21)5-14-12(16-10)15-8-3-1-2-7(4-8)11(18)19/h1-5H,(H,18,19)(H,14,15,16)
InChIKeyFQNMMXQJRHRXLA-UHFFFAOYSA-N
MW317.29 g/mol
LogP2.40
Rot. Bonds5

About 3-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]benzoic acid

3-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]benzoic acid (PubChem CID 21080657) has the molecular formula C12H7N5O4S and a molecular weight of 317.29 g/mol. Its IUPAC name is 3-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]benzoic acid
PubChem CID21080657
Molecular FormulaC12H7N5O4S
Molecular Weight317.29 g/mol
Exact Mass317.02
IUPAC Name3-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]benzoic acid
SMILESN#CSc1nc(Nc2cccc(C(=O)O)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H7N5O4S/c13-6-22-10-9(17(20)21)5-14-12(16-10)15-8-3-1-2-7(4-8)11(18)19/h1-5H,(H,18,19)(H,14,15,16)
InChIKeyFQNMMXQJRHRXLA-UHFFFAOYSA-N
XLogP2.40
TPSA142.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'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 3-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]benzoic acid?
The IUPAC name of 3-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]benzoic acid (CID 21080657) is 3-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]benzoic acid?
The canonical SMILES for 3-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]benzoic acid is N#CSc1nc(Nc2cccc(C(=O)O)c2)ncc1[N+](=O)[O-].
What is the InChIKey of 3-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]benzoic acid?
The InChIKey is FQNMMXQJRHRXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N5O4S/c13-6-22-10-9(17(20)21)5-14-12(16-10)15-8-3-1-2-7(4-8)11(18)19/h1-5H,(H,18,19)(H,14,15,16).
What are the key properties of 3-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]benzoic acid?
3-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]benzoic acid has a molecular weight of 317.29 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]benzoic acid is sourced from PubChem (CID 21080657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).