5-chloro-1H-3,1-benzoxazine-2,4-dione

C8H4ClNO3 — CID 639058

IUPAC5-chloro-1H-3,1-benzoxazine-2,4-dione
SMILESO=c1[nH]c2cccc(Cl)c2c(=O)o1
InChIInChI=1S/C8H4ClNO3/c9-4-2-1-3-5-6(4)7(11)13-8(12)10-5/h1-3H,(H,10,12)
InChIKeyNIGOFAVNIBBNJV-UHFFFAOYSA-N
MW197.58 g/mol
LogP1.13
Rot. Bonds

About 5-chloro-1H-3,1-benzoxazine-2,4-dione

5-chloro-1H-3,1-benzoxazine-2,4-dione (PubChem CID 639058) has the molecular formula C8H4ClNO3 and a molecular weight of 197.58 g/mol. Its IUPAC name is 5-chloro-1H-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name5-chloro-1H-3,1-benzoxazine-2,4-dione
PubChem CID639058
Molecular FormulaC8H4ClNO3
Molecular Weight197.58 g/mol
Exact Mass196.99
IUPAC Name5-chloro-1H-3,1-benzoxazine-2,4-dione
SMILESO=c1[nH]c2cccc(Cl)c2c(=O)o1
InChIInChI=1S/C8H4ClNO3/c9-4-2-1-3-5-6(4)7(11)13-8(12)10-5/h1-3H,(H,10,12)
InChIKeyNIGOFAVNIBBNJV-UHFFFAOYSA-N
XLogP1.13
TPSA63.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.58
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-chloro-1H-3,1-benzoxazine-2,4-dione 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 5-chloro-1H-3,1-benzoxazine-2,4-dione?
The IUPAC name of 5-chloro-1H-3,1-benzoxazine-2,4-dione (CID 639058) is 5-chloro-1H-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 5-chloro-1H-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 5-chloro-1H-3,1-benzoxazine-2,4-dione is O=c1[nH]c2cccc(Cl)c2c(=O)o1.
What is the InChIKey of 5-chloro-1H-3,1-benzoxazine-2,4-dione?
The InChIKey is NIGOFAVNIBBNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClNO3/c9-4-2-1-3-5-6(4)7(11)13-8(12)10-5/h1-3H,(H,10,12).
What are the key properties of 5-chloro-1H-3,1-benzoxazine-2,4-dione?
5-chloro-1H-3,1-benzoxazine-2,4-dione has a molecular weight of 197.58 g/mol, XLogP of 1.13, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1H-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 639058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).