(3R,4R)-2-[5,6-dichloro-2-(cyclopropylamino)benzimidazol-1-yl]oxolane-3,4-diol

C14H15Cl2N3O3 — CID 46875409

IUPAC(3R,4R)-2-[5,6-dichloro-2-(cyclopropylamino)benzimidazol-1-yl]oxolane-3,4-diol
SMILESO[C@@H]1COC(n2c(NC3CC3)nc3cc(Cl)c(Cl)cc32)[C@@H]1O
InChIInChI=1S/C14H15Cl2N3O3/c15-7-3-9-10(4-8(7)16)19(13-12(21)11(20)5-22-13)14(18-9)17-6-1-2-6/h3-4,6,11-13,20-21H,1-2,5H2,(H,17,18)/t11-,12-,13?/m1/s1
InChIKeyJWUSTNLBSHEJLK-ZNRZSNADSA-N
MW344.20 g/mol
LogP2.17
Rot. Bonds3

About (3R,4R)-2-[5,6-dichloro-2-(cyclopropylamino)benzimidazol-1-yl]oxolane-3,4-diol

(3R,4R)-2-[5,6-dichloro-2-(cyclopropylamino)benzimidazol-1-yl]oxolane-3,4-diol (PubChem CID 46875409) has the molecular formula C14H15Cl2N3O3 and a molecular weight of 344.20 g/mol. Its IUPAC name is (3R,4R)-2-[5,6-dichloro-2-(cyclopropylamino)benzimidazol-1-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4R)-2-[5,6-dichloro-2-(cyclopropylamino)benzimidazol-1-yl]oxolane-3,4-diol
PubChem CID46875409
Molecular FormulaC14H15Cl2N3O3
Molecular Weight344.20 g/mol
Exact Mass343.05
IUPAC Name(3R,4R)-2-[5,6-dichloro-2-(cyclopropylamino)benzimidazol-1-yl]oxolane-3,4-diol
SMILESO[C@@H]1COC(n2c(NC3CC3)nc3cc(Cl)c(Cl)cc32)[C@@H]1O
InChIInChI=1S/C14H15Cl2N3O3/c15-7-3-9-10(4-8(7)16)19(13-12(21)11(20)5-22-13)14(18-9)17-6-1-2-6/h3-4,6,11-13,20-21H,1-2,5H2,(H,17,18)/t11-,12-,13?/m1/s1
InChIKeyJWUSTNLBSHEJLK-ZNRZSNADSA-N
XLogP2.17
TPSA79.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-[5,6-dichloro-2-(cyclopropylamino)benzimidazol-1-yl]oxolane-3,4-diol?
The IUPAC name of (3R,4R)-2-[5,6-dichloro-2-(cyclopropylamino)benzimidazol-1-yl]oxolane-3,4-diol (CID 46875409) is (3R,4R)-2-[5,6-dichloro-2-(cyclopropylamino)benzimidazol-1-yl]oxolane-3,4-diol.
What is the SMILES notation for (3R,4R)-2-[5,6-dichloro-2-(cyclopropylamino)benzimidazol-1-yl]oxolane-3,4-diol?
The canonical SMILES for (3R,4R)-2-[5,6-dichloro-2-(cyclopropylamino)benzimidazol-1-yl]oxolane-3,4-diol is O[C@@H]1COC(n2c(NC3CC3)nc3cc(Cl)c(Cl)cc32)[C@@H]1O.
What is the InChIKey of (3R,4R)-2-[5,6-dichloro-2-(cyclopropylamino)benzimidazol-1-yl]oxolane-3,4-diol?
The InChIKey is JWUSTNLBSHEJLK-ZNRZSNADSA-N. The full InChI is InChI=1S/C14H15Cl2N3O3/c15-7-3-9-10(4-8(7)16)19(13-12(21)11(20)5-22-13)14(18-9)17-6-1-2-6/h3-4,6,11-13,20-21H,1-2,5H2,(H,17,18)/t11-,12-,13?/m1/s1.
What are the key properties of (3R,4R)-2-[5,6-dichloro-2-(cyclopropylamino)benzimidazol-1-yl]oxolane-3,4-diol?
(3R,4R)-2-[5,6-dichloro-2-(cyclopropylamino)benzimidazol-1-yl]oxolane-3,4-diol has a molecular weight of 344.20 g/mol, XLogP of 2.17, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2-[5,6-dichloro-2-(cyclopropylamino)benzimidazol-1-yl]oxolane-3,4-diol is sourced from PubChem (CID 46875409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).