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

C10H10ClNO3 — CID 118627446

IUPAC2-(7-chloro-3,4-dihydro-2H-1,2-benzoxazin-3-yl)acetic acid
SMILESO=C(O)CC1Cc2ccc(Cl)cc2ON1
InChIInChI=1S/C10H10ClNO3/c11-7-2-1-6-3-8(5-10(13)14)12-15-9(6)4-7/h1-2,4,8,12H,3,5H2,(H,13,14)
InChIKeyNJRBPZRORWMIGW-UHFFFAOYSA-N
MW227.65 g/mol
LogP1.62
Rot. Bonds2

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

2-(7-chloro-3,4-dihydro-2H-1,2-benzoxazin-3-yl)acetic acid (PubChem CID 118627446) has the molecular formula C10H10ClNO3 and a molecular weight of 227.65 g/mol. Its IUPAC name is 2-(7-chloro-3,4-dihydro-2H-1,2-benzoxazin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(7-chloro-3,4-dihydro-2H-1,2-benzoxazin-3-yl)acetic acid
PubChem CID118627446
Molecular FormulaC10H10ClNO3
Molecular Weight227.65 g/mol
Exact Mass227.03
IUPAC Name2-(7-chloro-3,4-dihydro-2H-1,2-benzoxazin-3-yl)acetic acid
SMILESO=C(O)CC1Cc2ccc(Cl)cc2ON1
InChIInChI=1S/C10H10ClNO3/c11-7-2-1-6-3-8(5-10(13)14)12-15-9(6)4-7/h1-2,4,8,12H,3,5H2,(H,13,14)
InChIKeyNJRBPZRORWMIGW-UHFFFAOYSA-N
XLogP1.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R)-7-fluoro-3,4-dihydro-2H-1,2-benzoxazin-3-yl]acetic acid
CID 118627447
2-(7-chloro-1,2,3,4-tetrahydroisoquinolin-3-yl)acetic acid
CID 105483472
2-(6-chloro-2,3-dihydro-1-benzofuran-3-yl)acetic acid
CID 83754448
[(2R)-6-chloro-2,3-dihydro-1-benzofuran-2-yl]methanol
CID 101091624
2-(6-chloro-4-oxo-2,3-dihydrochromen-2-yl)acetic acid
CID 59766136
2-(6-chloro-3-oxo-1,2-dihydroinden-2-yl)acetic acid
CID 18424529
5-chloro-1,3-benzodioxole;propanoic acid
CID 67761834
2-(7-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetic acid
CID 121199748
7-chloro-3,4-dihydro-2H-chromen-3-ol
CID 15110076
2-[(2R)-6-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid
CID 40507985
2-(6-chlorospiro[3,4-dihydro-2H-naphthalene-1,1'-cyclohexane]-2-yl)acetic acid
CID 115057332
(3S)-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
CID 7464521

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-3,4-dihydro-2H-1,2-benzoxazin-3-yl)acetic acid?
The IUPAC name of 2-(7-chloro-3,4-dihydro-2H-1,2-benzoxazin-3-yl)acetic acid (CID 118627446) is 2-(7-chloro-3,4-dihydro-2H-1,2-benzoxazin-3-yl)acetic acid.
What is the SMILES notation for 2-(7-chloro-3,4-dihydro-2H-1,2-benzoxazin-3-yl)acetic acid?
The canonical SMILES for 2-(7-chloro-3,4-dihydro-2H-1,2-benzoxazin-3-yl)acetic acid is O=C(O)CC1Cc2ccc(Cl)cc2ON1.
What is the InChIKey of 2-(7-chloro-3,4-dihydro-2H-1,2-benzoxazin-3-yl)acetic acid?
The InChIKey is NJRBPZRORWMIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3/c11-7-2-1-6-3-8(5-10(13)14)12-15-9(6)4-7/h1-2,4,8,12H,3,5H2,(H,13,14).
What are the key properties of 2-(7-chloro-3,4-dihydro-2H-1,2-benzoxazin-3-yl)acetic acid?
2-(7-chloro-3,4-dihydro-2H-1,2-benzoxazin-3-yl)acetic acid has a molecular weight of 227.65 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-3,4-dihydro-2H-1,2-benzoxazin-3-yl)acetic acid is sourced from PubChem (CID 118627446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).