6-chloro-7-(5-methylfuran-2-carbonyl)-4H-1,4-benzoxazin-3-one

C14H10ClNO4 — CID 43463618

IUPAC6-chloro-7-(5-methylfuran-2-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(C(=O)c2cc3c(cc2Cl)NC(=O)CO3)o1
InChIInChI=1S/C14H10ClNO4/c1-7-2-3-11(20-7)14(18)8-4-12-10(5-9(8)15)16-13(17)6-19-12/h2-5H,6H2,1H3,(H,16,17)
InChIKeyCECLMLDEOBPSLZ-UHFFFAOYSA-N
MW291.69 g/mol
LogP2.80
Rot. Bonds2

About 6-chloro-7-(5-methylfuran-2-carbonyl)-4H-1,4-benzoxazin-3-one

6-chloro-7-(5-methylfuran-2-carbonyl)-4H-1,4-benzoxazin-3-one (PubChem CID 43463618) has the molecular formula C14H10ClNO4 and a molecular weight of 291.69 g/mol. Its IUPAC name is 6-chloro-7-(5-methylfuran-2-carbonyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-7-(5-methylfuran-2-carbonyl)-4H-1,4-benzoxazin-3-one
PubChem CID43463618
Molecular FormulaC14H10ClNO4
Molecular Weight291.69 g/mol
Exact Mass291.03
IUPAC Name6-chloro-7-(5-methylfuran-2-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(C(=O)c2cc3c(cc2Cl)NC(=O)CO3)o1
InChIInChI=1S/C14H10ClNO4/c1-7-2-3-11(20-7)14(18)8-4-12-10(5-9(8)15)16-13(17)6-19-12/h2-5H,6H2,1H3,(H,16,17)
InChIKeyCECLMLDEOBPSLZ-UHFFFAOYSA-N
XLogP2.80
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.69
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(5-bromo-4-methylthiophene-2-carbonyl)-6-chloro-4H-1,4-benzoxazin-3-one
CID 79976801
7-(2-bromobutanoyl)-6-chloro-4H-1,4-benzoxazin-3-one
CID 63386294
5-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-5-oxopentanoic acid
CID 43330640
6-chloro-7-(2-methylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one
CID 107176403
6-bromo-7-(5-chlorothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 62276102
6-chloro-7-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 61270465
(4-acetamidophenyl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate
CID 55682260
6-chloro-N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 22548468
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(methylamino)acetamide
CID 43705165
7-acetyl-6-bromo-4H-1,4-benzoxazin-3-one
CID 43152987
N-[(4-bromophenyl)methyl]-6-chloro-N-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 46403132
6-(3-bromo-4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one
CID 107998237

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(5-methylfuran-2-carbonyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-7-(5-methylfuran-2-carbonyl)-4H-1,4-benzoxazin-3-one (CID 43463618) is 6-chloro-7-(5-methylfuran-2-carbonyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-7-(5-methylfuran-2-carbonyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-7-(5-methylfuran-2-carbonyl)-4H-1,4-benzoxazin-3-one is Cc1ccc(C(=O)c2cc3c(cc2Cl)NC(=O)CO3)o1.
What is the InChIKey of 6-chloro-7-(5-methylfuran-2-carbonyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is CECLMLDEOBPSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO4/c1-7-2-3-11(20-7)14(18)8-4-12-10(5-9(8)15)16-13(17)6-19-12/h2-5H,6H2,1H3,(H,16,17).
What are the key properties of 6-chloro-7-(5-methylfuran-2-carbonyl)-4H-1,4-benzoxazin-3-one?
6-chloro-7-(5-methylfuran-2-carbonyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 291.69 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(5-methylfuran-2-carbonyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43463618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).