6-chloro-7-(2-methylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one

C15H16ClNO3 — CID 107176403

IUPAC6-chloro-7-(2-methylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one
SMILESCC1CCCC1C(=O)c1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C15H16ClNO3/c1-8-3-2-4-9(8)15(19)10-5-13-12(6-11(10)16)17-14(18)7-20-13/h5-6,8-9H,2-4,7H2,1H3,(H,17,18)
InChIKeyWZMGDWMWKKMVNL-UHFFFAOYSA-N
MW293.75 g/mol
LogP3.29
Rot. Bonds2

About 6-chloro-7-(2-methylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one

6-chloro-7-(2-methylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one (PubChem CID 107176403) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is 6-chloro-7-(2-methylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-7-(2-methylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one
PubChem CID107176403
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Name6-chloro-7-(2-methylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one
SMILESCC1CCCC1C(=O)c1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C15H16ClNO3/c1-8-3-2-4-9(8)15(19)10-5-13-12(6-11(10)16)17-14(18)7-20-13/h5-6,8-9H,2-4,7H2,1H3,(H,17,18)
InChIKeyWZMGDWMWKKMVNL-UHFFFAOYSA-N
XLogP3.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-7-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 61270465
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-(5-methylfuran-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43463618
7-(5-bromo-4-methylthiophene-2-carbonyl)-6-chloro-4H-1,4-benzoxazin-3-one
CID 79976801
7-acetyl-6-bromo-4H-1,4-benzoxazin-3-one
CID 43152987
6-bromo-7-(2,2-dimethylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 43340794
(2S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-2-carboxamide
CID 61179096
N-[3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 47029795
1-(1,3-benzodioxol-5-ylmethyl)-3-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]urea
CID 98772132
(2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cyclohexyl-N-methylpyrrolidine-2-carboxamide
CID 93065719
6-chloro-N-cyclopentyl-N-ethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 87032725

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(2-methylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-7-(2-methylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one (CID 107176403) is 6-chloro-7-(2-methylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-7-(2-methylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-7-(2-methylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one is CC1CCCC1C(=O)c1cc2c(cc1Cl)NC(=O)CO2.
What is the InChIKey of 6-chloro-7-(2-methylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is WZMGDWMWKKMVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3/c1-8-3-2-4-9(8)15(19)10-5-13-12(6-11(10)16)17-14(18)7-20-13/h5-6,8-9H,2-4,7H2,1H3,(H,17,18).
What are the key properties of 6-chloro-7-(2-methylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one?
6-chloro-7-(2-methylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 293.75 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(2-methylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 107176403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).