5-[1-chloro-3-(oxolan-2-yl)propyl]-1,3-dihydrobenzimidazol-2-one

C14H17ClN2O2 — CID 65158100

IUPAC5-[1-chloro-3-(oxolan-2-yl)propyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(C(Cl)CCC3CCCO3)cc2[nH]1
InChIInChI=1S/C14H17ClN2O2/c15-11(5-4-10-2-1-7-19-10)9-3-6-12-13(8-9)17-14(18)16-12/h3,6,8,10-11H,1-2,4-5,7H2,(H2,16,17,18)
InChIKeyDQBQBPMNXWZWTI-UHFFFAOYSA-N
MW280.75 g/mol
LogP3.10
Rot. Bonds4

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

5-[1-chloro-3-(oxolan-2-yl)propyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 65158100) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.75 g/mol. Its IUPAC name is 5-[1-chloro-3-(oxolan-2-yl)propyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[1-chloro-3-(oxolan-2-yl)propyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID65158100
Molecular FormulaC14H17ClN2O2
Molecular Weight280.75 g/mol
Exact Mass280.10
IUPAC Name5-[1-chloro-3-(oxolan-2-yl)propyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(C(Cl)CCC3CCCO3)cc2[nH]1
InChIInChI=1S/C14H17ClN2O2/c15-11(5-4-10-2-1-7-19-10)9-3-6-12-13(8-9)17-14(18)16-12/h3,6,8,10-11H,1-2,4-5,7H2,(H2,16,17,18)
InChIKeyDQBQBPMNXWZWTI-UHFFFAOYSA-N
XLogP3.10
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[1-bromo-3-(oxolan-2-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione
CID 65158312
6-[1-chloro-3-(oxolan-2-yl)propyl]-4H-1,4-benzoxazin-3-one
CID 65158057
5-[1-chloro-3-(oxolan-2-yl)propyl]-1,3-dihydro-2-benzofuran
CID 65157835
5-[bromo(oxolan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 61096710
2-[3-chloro-3-(6-methoxynaphthalen-2-yl)propyl]oxolane
CID 65157833
5-bromo-6-[1-chloro-2-(oxolan-2-yl)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 65157636
2-[3-(3-bromo-4-methoxyphenyl)-3-chloropropyl]oxolane
CID 65158142
5-bromo-6-[1-(methylamino)-3-(oxolan-2-yl)propyl]-1,3-dihydrobenzimidazol-2-one
CID 65156399
5-[hydroxy(oxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 62213913
5-[amino(oxan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 62213868
N-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,3-dihydrobenzimidazole-5-sulfonamide
CID 110733250
5-[1-chloro-3-(oxan-2-yl)propyl]-2,2-dimethyl-3H-1-benzofuran
CID 63951987

Frequently Asked Questions

What is the IUPAC name of 5-[1-chloro-3-(oxolan-2-yl)propyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[1-chloro-3-(oxolan-2-yl)propyl]-1,3-dihydrobenzimidazol-2-one (CID 65158100) is 5-[1-chloro-3-(oxolan-2-yl)propyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[1-chloro-3-(oxolan-2-yl)propyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[1-chloro-3-(oxolan-2-yl)propyl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(C(Cl)CCC3CCCO3)cc2[nH]1.
What is the InChIKey of 5-[1-chloro-3-(oxolan-2-yl)propyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is DQBQBPMNXWZWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c15-11(5-4-10-2-1-7-19-10)9-3-6-12-13(8-9)17-14(18)16-12/h3,6,8,10-11H,1-2,4-5,7H2,(H2,16,17,18).
What are the key properties of 5-[1-chloro-3-(oxolan-2-yl)propyl]-1,3-dihydrobenzimidazol-2-one?
5-[1-chloro-3-(oxolan-2-yl)propyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 280.75 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-chloro-3-(oxolan-2-yl)propyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 65158100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).