2-[2-(5-nitrothiophen-2-yl)ethenyl]-3,1-benzoxazin-4-one

C14H8N2O4S — CID 3121275

IUPAC2-[2-(5-nitrothiophen-2-yl)ethenyl]-3,1-benzoxazin-4-one
SMILESO=c1oc(C=Cc2ccc([N+](=O)[O-])s2)nc2ccccc12
InChIInChI=1S/C14H8N2O4S/c17-14-10-3-1-2-4-11(10)15-12(20-14)7-5-9-6-8-13(21-9)16(18)19/h1-8H
InChIKeyVYRCFJLNSPMBBR-UHFFFAOYSA-N
MW300.30 g/mol
LogP3.33
Rot. Bonds3

About 2-[2-(5-nitrothiophen-2-yl)ethenyl]-3,1-benzoxazin-4-one

2-[2-(5-nitrothiophen-2-yl)ethenyl]-3,1-benzoxazin-4-one (PubChem CID 3121275) has the molecular formula C14H8N2O4S and a molecular weight of 300.30 g/mol. Its IUPAC name is 2-[2-(5-nitrothiophen-2-yl)ethenyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[2-(5-nitrothiophen-2-yl)ethenyl]-3,1-benzoxazin-4-one
PubChem CID3121275
Molecular FormulaC14H8N2O4S
Molecular Weight300.30 g/mol
Exact Mass300.02
IUPAC Name2-[2-(5-nitrothiophen-2-yl)ethenyl]-3,1-benzoxazin-4-one
SMILESO=c1oc(C=Cc2ccc([N+](=O)[O-])s2)nc2ccccc12
InChIInChI=1S/C14H8N2O4S/c17-14-10-3-1-2-4-11(10)15-12(20-14)7-5-9-6-8-13(21-9)16(18)19/h1-8H
InChIKeyVYRCFJLNSPMBBR-UHFFFAOYSA-N
XLogP3.33
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 53.33
H-Bond Donors ≤ 50
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'}

Analyze 2-[2-(5-nitrothiophen-2-yl)ethenyl]-3,1-benzoxazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-nitrothiophen-2-yl)ethenyl]-3,1-benzoxazin-4-one?
The IUPAC name of 2-[2-(5-nitrothiophen-2-yl)ethenyl]-3,1-benzoxazin-4-one (CID 3121275) is 2-[2-(5-nitrothiophen-2-yl)ethenyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[2-(5-nitrothiophen-2-yl)ethenyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[2-(5-nitrothiophen-2-yl)ethenyl]-3,1-benzoxazin-4-one is O=c1oc(C=Cc2ccc([N+](=O)[O-])s2)nc2ccccc12.
What is the InChIKey of 2-[2-(5-nitrothiophen-2-yl)ethenyl]-3,1-benzoxazin-4-one?
The InChIKey is VYRCFJLNSPMBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O4S/c17-14-10-3-1-2-4-11(10)15-12(20-14)7-5-9-6-8-13(21-9)16(18)19/h1-8H.
What are the key properties of 2-[2-(5-nitrothiophen-2-yl)ethenyl]-3,1-benzoxazin-4-one?
2-[2-(5-nitrothiophen-2-yl)ethenyl]-3,1-benzoxazin-4-one has a molecular weight of 300.30 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-nitrothiophen-2-yl)ethenyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 3121275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).