5-chloro-6-[hydroxy(oxolan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one

C12H13ClN2O3 — CID 82174527

IUPAC5-chloro-6-[hydroxy(oxolan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(Cl)c(C(O)C3CCCO3)cc2[nH]1
InChIInChI=1S/C12H13ClN2O3/c13-7-5-9-8(14-12(17)15-9)4-6(7)11(16)10-2-1-3-18-10/h4-5,10-11,16H,1-3H2,(H2,14,15,17)
InChIKeyAGUPGNWBMFAINV-UHFFFAOYSA-N
MW268.70 g/mol
LogP1.72
Rot. Bonds2

About 5-chloro-6-[hydroxy(oxolan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one

5-chloro-6-[hydroxy(oxolan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 82174527) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is 5-chloro-6-[hydroxy(oxolan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-chloro-6-[hydroxy(oxolan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID82174527
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name5-chloro-6-[hydroxy(oxolan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(Cl)c(C(O)C3CCCO3)cc2[nH]1
InChIInChI=1S/C12H13ClN2O3/c13-7-5-9-8(14-12(17)15-9)4-6(7)11(16)10-2-1-3-18-10/h4-5,10-11,16H,1-3H2,(H2,14,15,17)
InChIKeyAGUPGNWBMFAINV-UHFFFAOYSA-N
XLogP1.72
TPSA78.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[hydroxy(oxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 62213913
5-[bromo(oxolan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 61096710
5-[amino(oxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 62213868
5-bromo-6-[1-chloro-2-(oxolan-2-yl)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 65157636
5-[bromo(oxolan-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one
CID 61096789
8-[hydroxy(oxolan-2-yl)methyl]-6-methyl-3,4-dihydro-1H-quinolin-2-one
CID 82174151
5-fluoro-7-[hydroxy(oxolan-2-yl)methyl]-3-methyl-1,3-dihydroindol-2-one
CID 82173255
5-chloro-6-(1-hydroxy-2-phenylethyl)-1,3-dihydrobenzimidazol-2-one
CID 82174534
5-[1-chloro-3-(oxolan-2-yl)propyl]-1,3-dihydrobenzimidazol-2-one
CID 65158100
(4-bromo-5-chlorothiophen-2-yl)-(oxolan-2-yl)methanol
CID 102835045
(3,5-dimethylphenyl)-(oxolan-2-yl)methanol
CID 65331478
6-chloro-5-[hydroxy(oxan-3-yl)methyl]-1,3-dihydroindol-2-one
CID 63013855

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[hydroxy(oxolan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-chloro-6-[hydroxy(oxolan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one (CID 82174527) is 5-chloro-6-[hydroxy(oxolan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-chloro-6-[hydroxy(oxolan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-chloro-6-[hydroxy(oxolan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2cc(Cl)c(C(O)C3CCCO3)cc2[nH]1.
What is the InChIKey of 5-chloro-6-[hydroxy(oxolan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is AGUPGNWBMFAINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c13-7-5-9-8(14-12(17)15-9)4-6(7)11(16)10-2-1-3-18-10/h4-5,10-11,16H,1-3H2,(H2,14,15,17).
What are the key properties of 5-chloro-6-[hydroxy(oxolan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one?
5-chloro-6-[hydroxy(oxolan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 268.70 g/mol, XLogP of 1.72, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[hydroxy(oxolan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 82174527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).