3-(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)propanoic acid

C12H14ClNO3 — CID 84635818

IUPAC3-(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)propanoic acid
SMILESCN1c2cc(Cl)ccc2OCC1CCC(=O)O
InChIInChI=1S/C12H14ClNO3/c1-14-9(3-5-12(15)16)7-17-11-4-2-8(13)6-10(11)14/h2,4,6,9H,3,5,7H2,1H3,(H,15,16)
InChIKeyHSHYAIYKNHFPIG-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.40
Rot. Bonds3

About 3-(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)propanoic acid

3-(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)propanoic acid (PubChem CID 84635818) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 3-(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)propanoic acid
PubChem CID84635818
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name3-(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)propanoic acid
SMILESCN1c2cc(Cl)ccc2OCC1CCC(=O)O
InChIInChI=1S/C12H14ClNO3/c1-14-9(3-5-12(15)16)7-17-11-4-2-8(13)6-10(11)14/h2,4,6,9H,3,5,7H2,1H3,(H,15,16)
InChIKeyHSHYAIYKNHFPIG-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

2-(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-cycloheptylacetamide
CID 53034082
4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 6473219
3-(4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazin-3-yl)propanoic acid
CID 84641614
2-(7-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetic acid
CID 121199748
5-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)pentanoic acid
CID 43330645
2-(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 53077894
3-(5-chloro-1,3-benzodioxol-2-yl)propanoic acid
CID 84692155
3-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]propanoic acid
CID 39165143
N-benzyl-2-(4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl)acetamide
CID 53034093
3-[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]propanoic acid
CID 117002604
3-amino-7-chloro-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 21091531
3-(2-hydroxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonitrile
CID 84622820

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)propanoic acid?
The IUPAC name of 3-(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)propanoic acid (CID 84635818) is 3-(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)propanoic acid.
What is the SMILES notation for 3-(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)propanoic acid?
The canonical SMILES for 3-(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)propanoic acid is CN1c2cc(Cl)ccc2OCC1CCC(=O)O.
What is the InChIKey of 3-(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)propanoic acid?
The InChIKey is HSHYAIYKNHFPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-14-9(3-5-12(15)16)7-17-11-4-2-8(13)6-10(11)14/h2,4,6,9H,3,5,7H2,1H3,(H,15,16).
What are the key properties of 3-(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)propanoic acid?
3-(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)propanoic 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 3-(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)propanoic acid is sourced from PubChem (CID 84635818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).