1H-3,1-benzoxazine-2,4-dione;8-methyl-2H-1,3-benzoxazine

C17H14N2O4 — CID 157494387

IUPAC1H-3,1-benzoxazine-2,4-dione;8-methyl-2H-1,3-benzoxazine
SMILESCc1cccc2c1OCN=C2.O=c1[nH]c2ccccc2c(=O)o1
InChIInChI=1S/C9H9NO.C8H5NO3/c1-7-3-2-4-8-5-10-6-11-9(7)8;10-7-5-3-1-2-4-6(5)9-8(11)12-7/h2-5H,6H2,1H3;1-4H,(H,9,11)
InChIKeyBXQOLTCPELLWKM-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.25
Rot. Bonds

About 1H-3,1-benzoxazine-2,4-dione;8-methyl-2H-1,3-benzoxazine

1H-3,1-benzoxazine-2,4-dione;8-methyl-2H-1,3-benzoxazine (PubChem CID 157494387) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 1H-3,1-benzoxazine-2,4-dione;8-methyl-2H-1,3-benzoxazine.

Molecular Properties

Compound Name1H-3,1-benzoxazine-2,4-dione;8-methyl-2H-1,3-benzoxazine
PubChem CID157494387
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name1H-3,1-benzoxazine-2,4-dione;8-methyl-2H-1,3-benzoxazine
SMILESCc1cccc2c1OCN=C2.O=c1[nH]c2ccccc2c(=O)o1
InChIInChI=1S/C9H9NO.C8H5NO3/c1-7-3-2-4-8-5-10-6-11-9(7)8;10-7-5-3-1-2-4-6(5)9-8(11)12-7/h2-5H,6H2,1H3;1-4H,(H,9,11)
InChIKeyBXQOLTCPELLWKM-UHFFFAOYSA-N
XLogP2.25
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1H-3,1-benzoxazine-2,4-dione;8-methyl-2H-1,3-benzoxazine?
The IUPAC name of 1H-3,1-benzoxazine-2,4-dione;8-methyl-2H-1,3-benzoxazine (CID 157494387) is 1H-3,1-benzoxazine-2,4-dione;8-methyl-2H-1,3-benzoxazine.
What is the SMILES notation for 1H-3,1-benzoxazine-2,4-dione;8-methyl-2H-1,3-benzoxazine?
The canonical SMILES for 1H-3,1-benzoxazine-2,4-dione;8-methyl-2H-1,3-benzoxazine is Cc1cccc2c1OCN=C2.O=c1[nH]c2ccccc2c(=O)o1.
What is the InChIKey of 1H-3,1-benzoxazine-2,4-dione;8-methyl-2H-1,3-benzoxazine?
The InChIKey is BXQOLTCPELLWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO.C8H5NO3/c1-7-3-2-4-8-5-10-6-11-9(7)8;10-7-5-3-1-2-4-6(5)9-8(11)12-7/h2-5H,6H2,1H3;1-4H,(H,9,11).
What are the key properties of 1H-3,1-benzoxazine-2,4-dione;8-methyl-2H-1,3-benzoxazine?
1H-3,1-benzoxazine-2,4-dione;8-methyl-2H-1,3-benzoxazine has a molecular weight of 310.31 g/mol, XLogP of 2.25, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-3,1-benzoxazine-2,4-dione;8-methyl-2H-1,3-benzoxazine is sourced from PubChem (CID 157494387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).