2-(7-nitro-4H-1,4-benzothiazin-3-yl)acetic acid

C10H8N2O4S — CID 141221378

IUPAC2-(7-nitro-4H-1,4-benzothiazin-3-yl)acetic acid
SMILESO=C(O)CC1=CSc2cc([N+](=O)[O-])ccc2N1
InChIInChI=1S/C10H8N2O4S/c13-10(14)3-6-5-17-9-4-7(12(15)16)1-2-8(9)11-6/h1-2,4-5,11H,3H2,(H,13,14)
InChIKeyQWKDUKDNLWTQMX-UHFFFAOYSA-N
MW252.25 g/mol
LogP2.43
Rot. Bonds3

About 2-(7-nitro-4H-1,4-benzothiazin-3-yl)acetic acid

2-(7-nitro-4H-1,4-benzothiazin-3-yl)acetic acid (PubChem CID 141221378) has the molecular formula C10H8N2O4S and a molecular weight of 252.25 g/mol. Its IUPAC name is 2-(7-nitro-4H-1,4-benzothiazin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(7-nitro-4H-1,4-benzothiazin-3-yl)acetic acid
PubChem CID141221378
Molecular FormulaC10H8N2O4S
Molecular Weight252.25 g/mol
Exact Mass252.02
IUPAC Name2-(7-nitro-4H-1,4-benzothiazin-3-yl)acetic acid
SMILESO=C(O)CC1=CSc2cc([N+](=O)[O-])ccc2N1
InChIInChI=1S/C10H8N2O4S/c13-10(14)3-6-5-17-9-4-7(12(15)16)1-2-8(9)11-6/h1-2,4-5,11H,3H2,(H,13,14)
InChIKeyQWKDUKDNLWTQMX-UHFFFAOYSA-N
XLogP2.43
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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2-[2-(4-chlorophenyl)-5-nitrophenyl]acetic acid
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8-nitro-1,3,4,6-tetrahydro-1,6-benzodiazocine-2,5-dione
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Frequently Asked Questions

What is the IUPAC name of 2-(7-nitro-4H-1,4-benzothiazin-3-yl)acetic acid?
The IUPAC name of 2-(7-nitro-4H-1,4-benzothiazin-3-yl)acetic acid (CID 141221378) is 2-(7-nitro-4H-1,4-benzothiazin-3-yl)acetic acid.
What is the SMILES notation for 2-(7-nitro-4H-1,4-benzothiazin-3-yl)acetic acid?
The canonical SMILES for 2-(7-nitro-4H-1,4-benzothiazin-3-yl)acetic acid is O=C(O)CC1=CSc2cc([N+](=O)[O-])ccc2N1.
What is the InChIKey of 2-(7-nitro-4H-1,4-benzothiazin-3-yl)acetic acid?
The InChIKey is QWKDUKDNLWTQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4S/c13-10(14)3-6-5-17-9-4-7(12(15)16)1-2-8(9)11-6/h1-2,4-5,11H,3H2,(H,13,14).
What are the key properties of 2-(7-nitro-4H-1,4-benzothiazin-3-yl)acetic acid?
2-(7-nitro-4H-1,4-benzothiazin-3-yl)acetic acid has a molecular weight of 252.25 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-nitro-4H-1,4-benzothiazin-3-yl)acetic acid is sourced from PubChem (CID 141221378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).