(1S,6R)-6-(7-chloro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid

C14H12ClNO3 — CID 104963016

IUPAC(1S,6R)-6-(7-chloro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1c1nc2cccc(Cl)c2o1
InChIInChI=1S/C14H12ClNO3/c15-10-6-3-7-11-12(10)19-13(16-11)8-4-1-2-5-9(8)14(17)18/h1-3,6-9H,4-5H2,(H,17,18)/t8-,9+/m1/s1
InChIKeyKYMOBUGXQTZRNW-BDAKNGLRSA-N
MW277.71 g/mol
LogP3.62
Rot. Bonds2

About (1S,6R)-6-(7-chloro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-(7-chloro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 104963016) has the molecular formula C14H12ClNO3 and a molecular weight of 277.71 g/mol. Its IUPAC name is (1S,6R)-6-(7-chloro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(7-chloro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid
PubChem CID104963016
Molecular FormulaC14H12ClNO3
Molecular Weight277.71 g/mol
Exact Mass277.05
IUPAC Name(1S,6R)-6-(7-chloro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1c1nc2cccc(Cl)c2o1
InChIInChI=1S/C14H12ClNO3/c15-10-6-3-7-11-12(10)19-13(16-11)8-4-1-2-5-9(8)14(17)18/h1-3,6-9H,4-5H2,(H,17,18)/t8-,9+/m1/s1
InChIKeyKYMOBUGXQTZRNW-BDAKNGLRSA-N
XLogP3.62
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,6R)-6-(5,7-dichloro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid
CID 107675970
6-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid
CID 82720239
2-(2-methylcyclopropyl)-1,3-benzoxazole-7-carboxylic acid
CID 81346356
2-(7-azabicyclo[2.2.1]heptan-2-yl)-7-chloro-1,3-benzoxazole
CID 81434110
(1S,6S)-6-(2,4-dichlorophenyl)cyclohex-3-ene-1-carboxylic acid
CID 34364287
6-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid
CID 43150093
7-chloro-2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazole
CID 83868118
3-(7-methyl-1,3-benzoxazol-2-yl)cyclopentane-1-carboxylic acid
CID 103551979
1-[(7-chloro-1,3-benzoxazol-2-yl)methyl]cycloheptane-1-carboxylic acid
CID 81422823
4-(7-chloro-1,3-benzoxazol-2-yl)butan-2-one
CID 83868132
6-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid
CID 43150077
2-(5-chloro-7-methyl-1,3-benzoxazol-2-yl)-4-methylcyclopentane-1-carboxylic acid
CID 114392611

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(7-chloro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(7-chloro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid (CID 104963016) is (1S,6R)-6-(7-chloro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(7-chloro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(7-chloro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1c1nc2cccc(Cl)c2o1.
What is the InChIKey of (1S,6R)-6-(7-chloro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is KYMOBUGXQTZRNW-BDAKNGLRSA-N. The full InChI is InChI=1S/C14H12ClNO3/c15-10-6-3-7-11-12(10)19-13(16-11)8-4-1-2-5-9(8)14(17)18/h1-3,6-9H,4-5H2,(H,17,18)/t8-,9+/m1/s1.
What are the key properties of (1S,6R)-6-(7-chloro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(7-chloro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 277.71 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(7-chloro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104963016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).