2-(7-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetic acid

C12H14ClNO3 — CID 121199748

IUPAC2-(7-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetic acid
SMILESCCN1c2ccc(Cl)cc2OCC1CC(=O)O
InChIInChI=1S/C12H14ClNO3/c1-2-14-9(6-12(15)16)7-17-11-5-8(13)3-4-10(11)14/h3-5,9H,2,6-7H2,1H3,(H,15,16)
InChIKeyUAKJTUIGHCKLCD-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.40
Rot. Bonds3

About 2-(7-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetic acid

2-(7-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetic acid (PubChem CID 121199748) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 2-(7-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(7-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetic acid
PubChem CID121199748
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name2-(7-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetic acid
SMILESCCN1c2ccc(Cl)cc2OCC1CC(=O)O
InChIInChI=1S/C12H14ClNO3/c1-2-14-9(6-12(15)16)7-17-11-5-8(13)3-4-10(11)14/h3-5,9H,2,6-7H2,1H3,(H,15,16)
InChIKeyUAKJTUIGHCKLCD-UHFFFAOYSA-N
XLogP2.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6-Chloro-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-propionic acid
CID 2757392
4-(6-chloro-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-4-oxobutanoic acid
CID 3244119
2-(6-chloro-2-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid
CID 17571617
2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid
CID 54595721
Ethyl 3,4-dihydro-2H-1,4-benzoxazine-3-acetate
CID 10632771
7-Chloro-3,4-dihydro-2H-1,4-benzoxazine
CID 13643241
7-Chloro-4-hexyl-1,4-benzoxazin-3-one
CID 76311622
7-Chloro-4-cyclohexyl-1,4-benzoxazin-3-one
CID 76326105
2-{4-[(tert-butoxy)carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl}acetic acid
CID 82275245
4-(6-Chloro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 6473219
4-Acetyl-6-chloro-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 20888317
2-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetic acid
CID 70048286

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetic acid?
The IUPAC name of 2-(7-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetic acid (CID 121199748) is 2-(7-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetic acid.
What is the SMILES notation for 2-(7-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetic acid?
The canonical SMILES for 2-(7-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetic acid is CCN1c2ccc(Cl)cc2OCC1CC(=O)O.
What is the InChIKey of 2-(7-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetic acid?
The InChIKey is UAKJTUIGHCKLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-2-14-9(6-12(15)16)7-17-11-5-8(13)3-4-10(11)14/h3-5,9H,2,6-7H2,1H3,(H,15,16).
What are the key properties of 2-(7-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetic acid?
2-(7-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetic acid has a molecular weight of 255.70 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetic acid is sourced from PubChem (CID 121199748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).