5-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-5-oxopentanoic acid

C13H12ClNO5 — CID 43330640

IUPAC5-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)c1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C13H12ClNO5/c14-8-5-9-11(20-6-12(17)15-9)4-7(8)10(16)2-1-3-13(18)19/h4-5H,1-3,6H2,(H,15,17)(H,18,19)
InChIKeyZEZRZFBUUNRCSY-UHFFFAOYSA-N
MW297.69 g/mol
LogP2.11
Rot. Bonds5

About 5-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-5-oxopentanoic acid

5-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-5-oxopentanoic acid (PubChem CID 43330640) has the molecular formula C13H12ClNO5 and a molecular weight of 297.69 g/mol. Its IUPAC name is 5-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-5-oxopentanoic acid
PubChem CID43330640
Molecular FormulaC13H12ClNO5
Molecular Weight297.69 g/mol
Exact Mass297.04
IUPAC Name5-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)c1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C13H12ClNO5/c14-8-5-9-11(20-6-12(17)15-9)4-7(8)10(16)2-1-3-13(18)19/h4-5H,1-3,6H2,(H,15,17)(H,18,19)
InChIKeyZEZRZFBUUNRCSY-UHFFFAOYSA-N
XLogP2.11
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.69
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoic acid
CID 15599397
7-(2-bromobutanoyl)-6-chloro-4H-1,4-benzoxazin-3-one
CID 63386294
6-chloro-7-(5-methylfuran-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43463618
6-chloro-7-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 61270465
6-chloro-7-(2-methylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one
CID 107176403
7-(aminomethyl)-6-chloro-4H-1,4-benzoxazin-3-one
CID 82508575
(E)-4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-4-oxobut-2-enoic acid
CID 60941243
7-(5-bromo-4-methylthiophene-2-carbonyl)-6-chloro-4H-1,4-benzoxazin-3-one
CID 79976801
2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
CID 43705147
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(methylamino)acetamide
CID 43705165
6-(aminomethyl)-7-chloro-4H-1,4-benzoxazin-3-one
CID 59298732
7-acetyl-6-bromo-4H-1,4-benzoxazin-3-one
CID 43152987

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-5-oxopentanoic acid?
The IUPAC name of 5-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-5-oxopentanoic acid (CID 43330640) is 5-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-5-oxopentanoic acid?
The canonical SMILES for 5-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-5-oxopentanoic acid is O=C(O)CCCC(=O)c1cc2c(cc1Cl)NC(=O)CO2.
What is the InChIKey of 5-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-5-oxopentanoic acid?
The InChIKey is ZEZRZFBUUNRCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO5/c14-8-5-9-11(20-6-12(17)15-9)4-7(8)10(16)2-1-3-13(18)19/h4-5H,1-3,6H2,(H,15,17)(H,18,19).
What are the key properties of 5-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-5-oxopentanoic acid?
5-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-5-oxopentanoic acid has a molecular weight of 297.69 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-5-oxopentanoic acid is sourced from PubChem (CID 43330640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).