2-[6-chloro-4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid

C14H16ClNO4 — CID 82025809

IUPAC2-[6-chloro-4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid
SMILESCC(C)CN1C(=O)C(CC(=O)O)Oc2ccc(Cl)cc21
InChIInChI=1S/C14H16ClNO4/c1-8(2)7-16-10-5-9(15)3-4-11(10)20-12(14(16)19)6-13(17)18/h3-5,8,12H,6-7H2,1-2H3,(H,17,18)
InChIKeyHYWNAPNQKCGJIH-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.56
Rot. Bonds4

About 2-[6-chloro-4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid

2-[6-chloro-4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid (PubChem CID 82025809) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is 2-[6-chloro-4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid
PubChem CID82025809
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name2-[6-chloro-4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid
SMILESCC(C)CN1C(=O)C(CC(=O)O)Oc2ccc(Cl)cc21
InChIInChI=1S/C14H16ClNO4/c1-8(2)7-16-10-5-9(15)3-4-11(10)20-12(14(16)19)6-13(17)18/h3-5,8,12H,6-7H2,1-2H3,(H,17,18)
InChIKeyHYWNAPNQKCGJIH-UHFFFAOYSA-N
XLogP2.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-chloro-4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025813
2-(6-chloro-3-oxo-4-prop-2-enyl-1,4-benzoxazin-2-yl)acetic acid
CID 82025803
2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 7080943
2-[6-chloro-4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 19044357
2-[7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 10160815
2-[(3R,5S)-7-chloro-5-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 24969165
(3S,5R)-7-chloro-5-(2-chlorophenyl)-3-(2-hydroxyethyl)-1-(2-methylpropyl)-5H-4,1-benzoxazepin-2-one;2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 67603146
2-[6-chloro-4-[(5,7-dichloro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 19044480
2-[6-chloro-3-oxo-4-[(5,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid
CID 19044607
2-(3-oxo-4-propan-2-yl-1,4-benzoxazin-2-yl)acetic acid
CID 82025745
2-(4,6-dimethyl-3-oxo-1,4-benzoxazin-2-yl)acetic acid
CID 82025526
N-benzyl-2-(6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3267583

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid?
The IUPAC name of 2-[6-chloro-4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid (CID 82025809) is 2-[6-chloro-4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid is CC(C)CN1C(=O)C(CC(=O)O)Oc2ccc(Cl)cc21.
What is the InChIKey of 2-[6-chloro-4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid?
The InChIKey is HYWNAPNQKCGJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-8(2)7-16-10-5-9(15)3-4-11(10)20-12(14(16)19)6-13(17)18/h3-5,8,12H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[6-chloro-4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid?
2-[6-chloro-4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid has a molecular weight of 297.74 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid is sourced from PubChem (CID 82025809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).