5-chloro-2,3-dihydro-1,3-benzoxazole-2-carboxylate;triethylazanium

C14H21ClN2O3 — CID 110180850

IUPAC5-chloro-2,3-dihydro-1,3-benzoxazole-2-carboxylate;triethylazanium
SMILESCC[NH+](CC)CC.O=C([O-])C1Nc2cc(Cl)ccc2O1
InChIInChI=1S/C8H6ClNO3.C6H15N/c9-4-1-2-6-5(3-4)10-7(13-6)8(11)12;1-4-7(5-2)6-3/h1-3,7,10H,(H,11,12);4-6H2,1-3H3
InChIKeyWCJMYZGRZYVBRE-UHFFFAOYSA-N
MW300.79 g/mol
LogP0.15
Rot. Bonds4

About 5-chloro-2,3-dihydro-1,3-benzoxazole-2-carboxylate;triethylazanium

5-chloro-2,3-dihydro-1,3-benzoxazole-2-carboxylate;triethylazanium (PubChem CID 110180850) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is 5-chloro-2,3-dihydro-1,3-benzoxazole-2-carboxylate;triethylazanium.

Molecular Properties

Compound Name5-chloro-2,3-dihydro-1,3-benzoxazole-2-carboxylate;triethylazanium
PubChem CID110180850
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC Name5-chloro-2,3-dihydro-1,3-benzoxazole-2-carboxylate;triethylazanium
SMILESCC[NH+](CC)CC.O=C([O-])C1Nc2cc(Cl)ccc2O1
InChIInChI=1S/C8H6ClNO3.C6H15N/c9-4-1-2-6-5(3-4)10-7(13-6)8(11)12;1-4-7(5-2)6-3/h1-3,7,10H,(H,11,12);4-6H2,1-3H3
InChIKeyWCJMYZGRZYVBRE-UHFFFAOYSA-N
XLogP0.15
TPSA65.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R)-6-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid
CID 40507985
ethyl 2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate
CID 46344355
ethyl 2-[(3S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate
CID 92715847
8-chloro-2-propyl-2,3,4,4a,10,10a-hexahydro-1H-phenoxazine
CID 115825541
methane;1,3,10-trichloro-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylate
CID 158751126
5-chloro-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole
CID 2797171
methyl 2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate
CID 59367933
3-[5-chloro-2-[2-(diethylazaniumyl)ethoxy]phenyl]propanoate
CID 42232164
(2S)-5-chloro-2-(4-methoxyphenyl)-2,3-dihydro-1,3-benzoxazole
CID 6929817
(2S)-5-chloro-2-(2-chlorophenyl)-2,3-dihydro-1,3-benzoxazole
CID 6929834
8-chloro-1,3,4,4a,10,10a-hexahydropyrano[4,3-b][1,4]benzoxazine
CID 115825530
3-(5-chloro-1,3-benzodioxol-2-yl)propanoic acid
CID 84692155

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,3-dihydro-1,3-benzoxazole-2-carboxylate;triethylazanium?
The IUPAC name of 5-chloro-2,3-dihydro-1,3-benzoxazole-2-carboxylate;triethylazanium (CID 110180850) is 5-chloro-2,3-dihydro-1,3-benzoxazole-2-carboxylate;triethylazanium.
What is the SMILES notation for 5-chloro-2,3-dihydro-1,3-benzoxazole-2-carboxylate;triethylazanium?
The canonical SMILES for 5-chloro-2,3-dihydro-1,3-benzoxazole-2-carboxylate;triethylazanium is CC[NH+](CC)CC.O=C([O-])C1Nc2cc(Cl)ccc2O1.
What is the InChIKey of 5-chloro-2,3-dihydro-1,3-benzoxazole-2-carboxylate;triethylazanium?
The InChIKey is WCJMYZGRZYVBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO3.C6H15N/c9-4-1-2-6-5(3-4)10-7(13-6)8(11)12;1-4-7(5-2)6-3/h1-3,7,10H,(H,11,12);4-6H2,1-3H3.
What are the key properties of 5-chloro-2,3-dihydro-1,3-benzoxazole-2-carboxylate;triethylazanium?
5-chloro-2,3-dihydro-1,3-benzoxazole-2-carboxylate;triethylazanium has a molecular weight of 300.79 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,3-dihydro-1,3-benzoxazole-2-carboxylate;triethylazanium is sourced from PubChem (CID 110180850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).