2-chloro-4,5,6,7-tetrahydro-1,3-benzoxazole-7-carboxylic acid

C8H8ClNO3 — CID 84670281

IUPAC2-chloro-4,5,6,7-tetrahydro-1,3-benzoxazole-7-carboxylic acid
SMILESO=C(O)C1CCCc2nc(Cl)oc21
InChIInChI=1S/C8H8ClNO3/c9-8-10-5-3-1-2-4(7(11)12)6(5)13-8/h4H,1-3H2,(H,11,12)
InChIKeyMPHQIIPLKZBJDU-UHFFFAOYSA-N
MW201.61 g/mol
LogP1.83
Rot. Bonds1

About 2-chloro-4,5,6,7-tetrahydro-1,3-benzoxazole-7-carboxylic acid

2-chloro-4,5,6,7-tetrahydro-1,3-benzoxazole-7-carboxylic acid (PubChem CID 84670281) has the molecular formula C8H8ClNO3 and a molecular weight of 201.61 g/mol. Its IUPAC name is 2-chloro-4,5,6,7-tetrahydro-1,3-benzoxazole-7-carboxylic acid.

Molecular Properties

Compound Name2-chloro-4,5,6,7-tetrahydro-1,3-benzoxazole-7-carboxylic acid
PubChem CID84670281
Molecular FormulaC8H8ClNO3
Molecular Weight201.61 g/mol
Exact Mass201.02
IUPAC Name2-chloro-4,5,6,7-tetrahydro-1,3-benzoxazole-7-carboxylic acid
SMILESO=C(O)C1CCCc2nc(Cl)oc21
InChIInChI=1S/C8H8ClNO3/c9-8-10-5-3-1-2-4(7(11)12)6(5)13-8/h4H,1-3H2,(H,11,12)
InChIKeyMPHQIIPLKZBJDU-UHFFFAOYSA-N
XLogP1.83
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.61
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazole-7-carboxylic acid
CID 84683323
(7R)-4,5,6,7-tetrahydro-1,3-benzothiazole-7-carboxylic acid
CID 124547744
2-methyl-5,6,7,8-tetrahydroquinazoline-5-carboxylic acid
CID 83861952
2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-8-carboxylic acid
CID 90303456
3-chloro-2-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-5-carboxylic acid
CID 22769016
6,7-dichloro-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
CID 82027298
3-bromo-2-methyl-4,5,6,7-tetrahydroindazole-4-carboxylic acid
CID 83913285
2-sulfonylcyclohexane-1-carboxylic acid
CID 141192020
2-chloro-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylic acid
CID 83910063
(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 96621503
4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
CID 62841259
2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid;hydrochloride
CID 119041795

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,5,6,7-tetrahydro-1,3-benzoxazole-7-carboxylic acid?
The IUPAC name of 2-chloro-4,5,6,7-tetrahydro-1,3-benzoxazole-7-carboxylic acid (CID 84670281) is 2-chloro-4,5,6,7-tetrahydro-1,3-benzoxazole-7-carboxylic acid.
What is the SMILES notation for 2-chloro-4,5,6,7-tetrahydro-1,3-benzoxazole-7-carboxylic acid?
The canonical SMILES for 2-chloro-4,5,6,7-tetrahydro-1,3-benzoxazole-7-carboxylic acid is O=C(O)C1CCCc2nc(Cl)oc21.
What is the InChIKey of 2-chloro-4,5,6,7-tetrahydro-1,3-benzoxazole-7-carboxylic acid?
The InChIKey is MPHQIIPLKZBJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO3/c9-8-10-5-3-1-2-4(7(11)12)6(5)13-8/h4H,1-3H2,(H,11,12).
What are the key properties of 2-chloro-4,5,6,7-tetrahydro-1,3-benzoxazole-7-carboxylic acid?
2-chloro-4,5,6,7-tetrahydro-1,3-benzoxazole-7-carboxylic acid has a molecular weight of 201.61 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,5,6,7-tetrahydro-1,3-benzoxazole-7-carboxylic acid is sourced from PubChem (CID 84670281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).